4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one

C12H19N3O2 — CID 136975439

IUPAC4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCCC(CO)(Nc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H19N3O2/c1-9-3-2-4-12(6-9,7-16)15-10-5-11(17)14-8-13-10/h5,8-9,16H,2-4,6-7H2,1H3,(H2,13,14,15,17)
InChIKeyJEFZVPHHFRQXBR-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.12
Rot. Bonds3

About 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one

4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136975439) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136975439
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCCC(CO)(Nc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C12H19N3O2/c1-9-3-2-4-12(6-9,7-16)15-10-5-11(17)14-8-13-10/h5,8-9,16H,2-4,6-7H2,1H3,(H2,13,14,15,17)
InChIKeyJEFZVPHHFRQXBR-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-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one (CID 136975439) is 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one is CC1CCCC(CO)(Nc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is JEFZVPHHFRQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-3-2-4-12(6-9,7-16)15-10-5-11(17)14-8-13-10/h5,8-9,16H,2-4,6-7H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-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-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).