5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one

C12H18ClN3O2 — CID 136976751

IUPAC5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(CO)CCCCC2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-9-10(15-8-16-11(9)18)14-6-12(7-17)4-2-1-3-5-12/h8,17H,1-7H2,(H2,14,15,16,18)
InChIKeyCZBDVYKZXCNKFL-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.78
Rot. Bonds4

About 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one

5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136976751) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136976751
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2(CO)CCCCC2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c13-9-10(15-8-16-11(9)18)14-6-12(7-17)4-2-1-3-5-12/h8,17H,1-7H2,(H2,14,15,16,18)
InChIKeyCZBDVYKZXCNKFL-UHFFFAOYSA-N
XLogP1.78
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838
5-chloro-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136823134
5-chloro-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-1H-pyrimidin-6-one
CID 136857365
5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864265
5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136957116
5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975444
5-chloro-4-[(2-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976033
5-chloro-4-[(1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976083
5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976093
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136976198
5-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136976749
5-chloro-4-[(4-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136987594

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one (CID 136976751) is 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2(CO)CCCCC2)c1Cl.
What is the InChIKey of 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is CZBDVYKZXCNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-9-10(15-8-16-11(9)18)14-6-12(7-17)4-2-1-3-5-12/h8,17H,1-7H2,(H2,14,15,16,18).
What are the key properties of 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).