2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one

C12H20N4O — CID 84699561

IUPAC2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one
SMILESCn1c(CN)nc(N2CCCCCC2)cc1=O
InChIInChI=1S/C12H20N4O/c1-15-11(9-13)14-10(8-12(15)17)16-6-4-2-3-5-7-16/h8H,2-7,9,13H2,1H3
InChIKeyWUQDPYPXGBMVJX-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.62
Rot. Bonds2

About 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one

2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one (PubChem CID 84699561) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one
PubChem CID84699561
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one
SMILESCn1c(CN)nc(N2CCCCCC2)cc1=O
InChIInChI=1S/C12H20N4O/c1-15-11(9-13)14-10(8-12(15)17)16-6-4-2-3-5-7-16/h8H,2-7,9,13H2,1H3
InChIKeyWUQDPYPXGBMVJX-UHFFFAOYSA-N
XLogP0.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Aminomethyl)-3-methyl-6-pyrrolidin-1-ylpyrimidin-4-one
CID 84676229
2-(Aminomethyl)-3-methyl-6-piperidin-1-ylpyrimidin-4-one
CID 84687782
2-Amino-6-(azepan-1-yl)-3-methylpyrimidin-4-one
CID 84687785
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 134116243
2-(aminomethyl)-4-(azepan-1-yl)-1H-pyrimidin-6-one
CID 136314517
2-(1-aminoethyl)-4-(azepan-1-yl)-1H-pyrimidin-6-one
CID 136345069
2-(2-aminoethyl)-4-(azepan-1-yl)-1H-pyrimidin-6-one
CID 136345070
4-(5-aminopentylamino)-2-methyl-1H-pyrimidin-6-one
CID 136689848
4-(6-aminohexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136755777
4-[5-aminopentyl(methyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136829853
4-[5-aminopentyl(methyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136829855
4-(azepan-4-ylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136850101

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one (CID 84699561) is 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one is Cn1c(CN)nc(N2CCCCCC2)cc1=O.
What is the InChIKey of 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one?
The InChIKey is WUQDPYPXGBMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-15-11(9-13)14-10(8-12(15)17)16-6-4-2-3-5-7-16/h8H,2-7,9,13H2,1H3.
What are the key properties of 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one?
2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one has a molecular weight of 236.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(azepan-1-yl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 84699561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).