7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one

C23H27N3OS — CID 142511145

IUPAC7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCSc1cc(-c2cc(=O)n3cc(N4CCC(CC)C4)ccc3n2)ccc1C
InChIInChI=1S/C23H27N3OS/c1-4-17-10-11-25(14-17)19-8-9-22-24-20(13-23(27)26(22)15-19)18-7-6-16(3)21(12-18)28-5-2/h6-9,12-13,15,17H,4-5,10-11,14H2,1-3H3
InChIKeyOZMBUBRRYLZJRQ-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.02
Rot. Bonds5

About 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one

7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 142511145) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID142511145
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCSc1cc(-c2cc(=O)n3cc(N4CCC(CC)C4)ccc3n2)ccc1C
InChIInChI=1S/C23H27N3OS/c1-4-17-10-11-25(14-17)19-8-9-22-24-20(13-23(27)26(22)15-19)18-7-6-16(3)21(12-18)28-5-2/h6-9,12-13,15,17H,4-5,10-11,14H2,1-3H3
InChIKeyOZMBUBRRYLZJRQ-UHFFFAOYSA-N
XLogP5.02
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-aminopiperidin-1-yl)-2-(3-fluoro-4-methoxyphenyl)pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[4-(methylamino)piperidin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 158388470
7-[3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 137374531
2-(3-methylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711544
7-(3-methylpiperazin-1-yl)-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123177100
7-[(3S)-3-methylpiperazin-1-yl]-2-phenylpyrido[1,2-a]pyrimidin-4-one;2-phenyl-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 157433400
2-[3-(dimethylamino)-4-methoxyphenyl]-7-(4,5-dimethylazocan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 142510984
7-[(3S)-3-methylpiperazin-1-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 122703208
7-[4-(dimethylamino)piperidin-1-yl]-2-(6-ethyl-5,7-dimethyl-1-benzofuran-2-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123711665
2-(3,4-dimethoxyphenyl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 159440378
7-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-(4-aminopiperidin-1-yl)-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[4-(dimethylamino)piperidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-2-(2-methyl-1,3-benzoxazol-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 158655720
7-(4-cyclobutyl-3-methylidenepiperazin-1-yl)-2-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 162080152
2-(3-fluoro-4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(3-fluoro-4-methoxyphenyl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 137374142

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one (CID 142511145) is 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one is CCSc1cc(-c2cc(=O)n3cc(N4CCC(CC)C4)ccc3n2)ccc1C.
What is the InChIKey of 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OZMBUBRRYLZJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-4-17-10-11-25(14-17)19-8-9-22-24-20(13-23(27)26(22)15-19)18-7-6-16(3)21(12-18)28-5-2/h6-9,12-13,15,17H,4-5,10-11,14H2,1-3H3.
What are the key properties of 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one?
7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylpyrrolidin-1-yl)-2-(3-ethylsulfanyl-4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 142511145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).