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

C12H18ClN3O2 — CID 136975444

IUPAC5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCCC(CO)(Nc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H18ClN3O2/c1-8-3-2-4-12(5-8,6-17)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyXAVOLEIGTDBRHE-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.78
Rot. Bonds3

About 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one

5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136975444) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136975444
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one
SMILESCC1CCCC(CO)(Nc2nc[nH]c(=O)c2Cl)C1
InChIInChI=1S/C12H18ClN3O2/c1-8-3-2-4-12(5-8,6-17)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyXAVOLEIGTDBRHE-UHFFFAOYSA-N
XLogP1.78
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one (CID 136975444) is 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one is CC1CCCC(CO)(Nc2nc[nH]c(=O)c2Cl)C1.
What is the InChIKey of 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is XAVOLEIGTDBRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8-3-2-4-12(5-8,6-17)16-10-9(13)11(18)15-7-14-10/h7-8,17H,2-6H2,1H3,(H2,14,15,16,18).
What are the key properties of 5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one?
5-chloro-4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one has a molecular weight of 271.75 g/mol, XLogP of 1.78, 3 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)-3-methylcyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).