2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone

C20H24N4O — CID 110241505

IUPAC2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCC(c3ncc4c(n3)CCNC4)C2)cc1
InChIInChI=1S/C20H24N4O/c1-14-2-4-15(5-3-14)10-19(25)24-9-7-16(13-24)20-22-12-17-11-21-8-6-18(17)23-20/h2-5,12,16,21H,6-11,13H2,1H3
InChIKeyJINIBJGBOGWVJY-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.99
Rot. Bonds3

About 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone

2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 110241505) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID110241505
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCC(c3ncc4c(n3)CCNC4)C2)cc1
InChIInChI=1S/C20H24N4O/c1-14-2-4-15(5-3-14)10-19(25)24-9-7-16(13-24)20-22-12-17-11-21-8-6-18(17)23-20/h2-5,12,16,21H,6-11,13H2,1H3
InChIKeyJINIBJGBOGWVJY-UHFFFAOYSA-N
XLogP1.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 92586468
2-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92589272
2-cyclopentyl-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 92567837
2-cyclopentyl-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 110241151
2,2-diphenyl-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 92574289
2-[(2S)-2-ethylpiperidin-1-yl]-1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]ethanone
CID 95856719
2-(4-methylphenyl)-1-[2-(1-methylpyrrolidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 110241073
2-(4-methylphenyl)-1-[2-[(2R)-1-methylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92557773
2-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 115039114
(2S)-2-(2,4-dimethylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92556074
2-phenyl-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 110241149
2-(4-methoxyphenyl)-1-[2-[(3S)-1-methylpyrrolidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92607931

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone (CID 110241505) is 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCC(c3ncc4c(n3)CCNC4)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JINIBJGBOGWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14-2-4-15(5-3-14)10-19(25)24-9-7-16(13-24)20-22-12-17-11-21-8-6-18(17)23-20/h2-5,12,16,21H,6-11,13H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 336.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110241505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).