6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine

• ChemBase ID: 5935
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: n1c(OCC2CCCCC2)c(N=O)c(N)nc1N
• Canonical SMILES: O=Nc1c(OCC2CCCCC2)nc(nc1N)N
• InChI: InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
• InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
• IUPAC Traditional name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
• Synonyms: NU6027; 4-Cyclohexylmethoxy-2,6-diamino-5-nitrosopyrimidine; NU6027; 6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE

Database IDs

• CAS Number: 220036-08-8
• MDL Number: MFCD05664735
• PubChem SID: 24724550; 99444783; 160969360
• PubChem CID: 398148

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253907
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.798196
• LogD (pH = 7.4): 2.9417214
• Log P: 2.9439046
• Molar Refractivity: 70.4777 cm^3
• Polarizability: 24.74959 Å^3
• Polar Surface Area: 116.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.15
• LOG S: -2.73
• Solubility (Water): 4.71e-01 g/l

PROPERTIES

Physical Property

• Solubility: DMSO: soluble15 mg/mL
• Apperance: lavender
• Melting Point: 252.5-253.7 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: CDK
• Gene Information: human ... CDK2(1017), MGMT(4255)

Product Information

• Purity: ≥98% (HPLC)
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C11H17N5O2

DETAILS

DrugBank - DB08312

Drug information: experimental

Sigma Aldrich - N4411

Biochem/physiol Actions
NU6027 is a potent inhibitor of ATR signalling
Selective cyclin-dependent kinase-2 (CDK2) inhibitor.