4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one

C12H19N3O — CID 137008979

IUPAC4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O/c1-2-10-13-11(9-12(16)14-10)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKeyWHNDDNTXFDUGAE-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.71
Rot. Bonds2

About 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one

4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 137008979) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one
PubChem CID137008979
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(N2CCCCCC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O/c1-2-10-13-11(9-12(16)14-10)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKeyWHNDDNTXFDUGAE-UHFFFAOYSA-N
XLogP1.71
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 16227797
2-ethyl-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
CID 136976592
4-Hydroxy-2-methyl-6-(piperidin-1-yl)pyrimidine
CID 137000217
2-Amino-6-(azepan-1-yl)-3-methylpyrimidin-4-one
CID 84687785
2-(Aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one
CID 84699561
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate
CID 134116242
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 134116243
2-methyl-4-(octylamino)-1H-pyrimidin-6-one
CID 135818518
4-(dodecylamino)-2-methyl-1H-pyrimidin-6-one
CID 135818519
2-methyl-4-(octadecylamino)-1H-pyrimidin-6-one
CID 135818520
6-Amino-2-(azepan-1-yl)pyrimidin-4(3H)-one
CID 135973598
2-propyl-4-(propylamino)-1H-pyrimidin-6-one
CID 136278176

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one (CID 137008979) is 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(N2CCCCCC2)cc(=O)[nH]1.
What is the InChIKey of 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is WHNDDNTXFDUGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-10-13-11(9-12(16)14-10)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3,(H,13,14,16).
What are the key properties of 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one?
4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 221.30 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137008979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).