1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone

C22H26N4O2 — CID 92557772

IUPAC1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone
SMILESCC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(=O)Cc1ccc(C)cc1)C2
InChIInChI=1S/C22H26N4O2/c1-15-5-7-17(8-6-15)12-21(28)25-11-9-19-18(14-25)13-23-22(24-19)20-4-3-10-26(20)16(2)27/h5-8,13,20H,3-4,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyCOEZJVWZVWZFGS-FQEVSTJZSA-N
MW378.48 g/mol
LogP2.60
Rot. Bonds3

About 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone

1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone (PubChem CID 92557772) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone
PubChem CID92557772
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone
SMILESCC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(=O)Cc1ccc(C)cc1)C2
InChIInChI=1S/C22H26N4O2/c1-15-5-7-17(8-6-15)12-21(28)25-11-9-19-18(14-25)13-23-22(24-19)20-4-3-10-26(20)16(2)27/h5-8,13,20H,3-4,9-12,14H2,1-2H3/t20-/m0/s1
InChIKeyCOEZJVWZVWZFGS-FQEVSTJZSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 92549152
1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 92557746
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
1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 92549155
1-[2-[(2S)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(2-fluorophenyl)ethanone
CID 92549226
1-[2-(1-acetylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 110240662
1-[2-[(2R)-1-acetylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 92562774
1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 92549708
2-(4-ethoxyphenyl)-1-[2-[(2S)-1-methylpiperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92593714
1-[2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110240484
1-[(2R)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 92549702

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone (CID 92557772) is 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone is CC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(=O)Cc1ccc(C)cc1)C2.
What is the InChIKey of 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is COEZJVWZVWZFGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-5-7-17(8-6-15)12-21(28)25-11-9-19-18(14-25)13-23-22(24-19)20-4-3-10-26(20)16(2)27/h5-8,13,20H,3-4,9-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone?
1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 378.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-1-acetylpyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 92557772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).