4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one

C12H19N3O2 — CID 136956757

IUPAC4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1CCC(O)(CNc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H19N3O2/c1-9-2-4-12(17,5-3-9)7-13-10-6-11(16)15-8-14-10/h6,8-9,17H,2-5,7H2,1H3,(H2,13,14,15,16)
InChIKeyKXJFKWXGKZCJMU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.12
Rot. Bonds3

About 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one

4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956757) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956757
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1CCC(O)(CNc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C12H19N3O2/c1-9-2-4-12(17,5-3-9)7-13-10-6-11(16)15-8-14-10/h6,8-9,17H,2-5,7H2,1H3,(H2,13,14,15,16)
InChIKeyKXJFKWXGKZCJMU-UHFFFAOYSA-N
XLogP1.12
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136956757) is 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CC1CCC(O)(CNc2cc(=O)[nH]cn2)CC1.
What is the InChIKey of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is KXJFKWXGKZCJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-2-4-12(17,5-3-9)7-13-10-6-11(16)15-8-14-10/h6,8-9,17H,2-5,7H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 237.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).