4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one

C12H19N3O3 — CID 136746831

IUPAC4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC2CCCCC2CO)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-18-10-11(13-7-14-12(10)17)15-9-5-3-2-4-8(9)6-16/h7-9,16H,2-6H2,1H3,(H2,13,14,15,17)
InChIKeyKHKBESGTOHEPHQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.74
Rot. Bonds4

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

4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136746831) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136746831
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC2CCCCC2CO)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-18-10-11(13-7-14-12(10)17)15-9-5-3-2-4-8(9)6-16/h7-9,16H,2-6H2,1H3,(H2,13,14,15,17)
InChIKeyKHKBESGTOHEPHQ-UHFFFAOYSA-N
XLogP0.74
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one (CID 136746831) is 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC2CCCCC2CO)nc[nH]c1=O.
What is the InChIKey of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is KHKBESGTOHEPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-10-11(13-7-14-12(10)17)15-9-5-3-2-4-8(9)6-16/h7-9,16H,2-6H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136746831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).