3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione

C21H18N2O2 — CID 134095322

IUPAC3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione
SMILESO=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C2C=CC=CN12
InChIInChI=1S/C21H18N2O2/c24-20-18(15-16-9-3-1-4-10-16)21(25)23(17-11-5-2-6-12-17)19-13-7-8-14-22(19)20/h1-14,18-19H,15H2
InChIKeyNMVKRMZMWGAPAG-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.13
Rot. Bonds3

About 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione

3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione (PubChem CID 134095322) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione
PubChem CID134095322
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione
SMILESO=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C2C=CC=CN12
InChIInChI=1S/C21H18N2O2/c24-20-18(15-16-9-3-1-4-10-16)21(25)23(17-11-5-2-6-12-17)19-13-7-8-14-22(19)20/h1-14,18-19H,15H2
InChIKeyNMVKRMZMWGAPAG-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-8aH-[1,2,4]oxadiazolo[2,3-a]pyridin-2-one
CID 134859810
(3S,4S)-3-benzyl-1,4-diphenylazetidin-2-one
CID 1236505
(3S)-3-benzyl-1-phenyl-3H-indol-2-one
CID 26367892
(4S)-4-benzyl-5-hydroxy-1-phenylimidazolidin-2-one
CID 102382983
5-benzyl-1-methyl-3-phenylimidazolidine-2,4-dione
CID 12790757
5-benzyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,3-diazinane-2,4,6-trione
CID 144582870
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126
6-benzylcyclohexa-2,4-dien-1-one
CID 14833665
4-benzyl-5-(4-methylphenyl)-2-phenyl-4H-pyrazol-3-one
CID 164623482
(3S,4R)-4-benzyl-1-(4-chlorophenyl)-3-methylsulfonylazetidin-2-one
CID 53493594
5-benzyl-1-phenyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione;1,3-dibenzyl-5-phenyl-1,3-diazinane-2,4,6-trione;1,5-dibenzyl-3-phenyl-1,3-diazinane-2,4,6-trione;1,5-diphenyl-3-(2-phenylethyl)-1,3-diazinane-2,4,6-trione;1,3,5-tribenzyl-1,3-diazinane-2,4,6-trione
CID 159349821
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione (CID 134095322) is 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione is O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)C2C=CC=CN12.
What is the InChIKey of 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione?
The InChIKey is NMVKRMZMWGAPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-20-18(15-16-9-3-1-4-10-16)21(25)23(17-11-5-2-6-12-17)19-13-7-8-14-22(19)20/h1-14,18-19H,15H2.
What are the key properties of 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione?
3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-2,4-dione is sourced from PubChem (CID 134095322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).