2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C14H19N3OS — CID 66229855

IUPAC2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(N)CSCc1cc(=O)n2cccc(C)c2n1
InChIInChI=1S/C14H19N3OS/c1-3-11(15)8-19-9-12-7-13(18)17-6-4-5-10(2)14(17)16-12/h4-7,11H,3,8-9,15H2,1-2H3
InChIKeyFNJMZFKVFVXEOM-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.97
Rot. Bonds5

About 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 66229855) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID66229855
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(N)CSCc1cc(=O)n2cccc(C)c2n1
InChIInChI=1S/C14H19N3OS/c1-3-11(15)8-19-9-12-7-13(18)17-6-4-5-10(2)14(17)16-12/h4-7,11H,3,8-9,15H2,1-2H3
InChIKeyFNJMZFKVFVXEOM-UHFFFAOYSA-N
XLogP1.97
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-2-methylpropyl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 66230419
2-(2-aminoethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 115022990
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl carbamimidothioate
CID 65212039
2-ethyl-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 59532553
2-methyl-2-[methyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
CID 62820894
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51173880
2-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 119925708
2-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 24626686
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51174171
9-methyl-2-[(N,3,5-trimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60524914
2-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119928920

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 66229855) is 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is CCC(N)CSCc1cc(=O)n2cccc(C)c2n1.
What is the InChIKey of 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FNJMZFKVFVXEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-11(15)8-19-9-12-7-13(18)17-6-4-5-10(2)14(17)16-12/h4-7,11H,3,8-9,15H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 277.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanylmethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 66229855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).