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

C12H19N3O3 — CID 136975430

IUPAC4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC2(CO)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-18-9-10(13-8-14-11(9)17)15-12(7-16)5-3-2-4-6-12/h8,16H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyQGPQLQMRESBMOF-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.89
Rot. Bonds4

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

4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136975430) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136975430
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NC2(CO)CCCCC2)nc[nH]c1=O
InChIInChI=1S/C12H19N3O3/c1-18-9-10(13-8-14-11(9)17)15-12(7-16)5-3-2-4-6-12/h8,16H,2-7H2,1H3,(H2,13,14,15,17)
InChIKeyQGPQLQMRESBMOF-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-aminocyclohexyl)methoxy]-5-methoxy-1H-pyrimidin-6-one
CID 114586473
4-[2-(2-hydroxyethyl)pentylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136704103
4-[[2-(hydroxymethyl)cyclopentyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136746820
4-[[2-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136746831
4-[(4-hydroxycyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136823136
4-[(1-hydroxy-3-methylpentan-3-yl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136849670
4-[(2-hydroxycyclohexyl)-methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136859480
4-(6-hydroxyhexylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136866830
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136956558
5-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136956559
4-[[1-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136956560
1-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136958614

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one (CID 136975430) is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NC2(CO)CCCCC2)nc[nH]c1=O.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is QGPQLQMRESBMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-18-9-10(13-8-14-11(9)17)15-12(7-16)5-3-2-4-6-12/h8,16H,2-7H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one?
4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136975430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).