5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one

C11H15Cl2N3O — CID 136747500

IUPAC5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCC2CCl)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-5-7-3-1-2-4-8(7)16-10-9(13)11(17)15-6-14-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyXUWOYSYBVFNLRR-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.63
Rot. Bonds3

About 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136747500) has the molecular formula C11H15Cl2N3O and a molecular weight of 276.17 g/mol. Its IUPAC name is 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136747500
Molecular FormulaC11H15Cl2N3O
Molecular Weight276.17 g/mol
Exact Mass275.06
IUPAC Name5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCC2CCl)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-5-7-3-1-2-4-8(7)16-10-9(13)11(17)15-6-14-10/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyXUWOYSYBVFNLRR-UHFFFAOYSA-N
XLogP2.63
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-chloro-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747496
5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136747501
4-[[2-(chloromethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136747502
5-chloro-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817747
5-chloro-4-[(4-methylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136825668
5-chloro-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848617
5-chloro-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859489
5-chloro-4-[(5-chloro-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136901086
5-chloro-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136902366
5-chloro-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136902374
4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136902375

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one (CID 136747500) is 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCCCC2CCl)c1Cl.
What is the InChIKey of 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is XUWOYSYBVFNLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O/c12-5-7-3-1-2-4-8(7)16-10-9(13)11(17)15-6-14-10/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one has a molecular weight of 276.17 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136747500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).