3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C19H17N3O3 — CID 95972458

IUPAC3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2c(c1)O[C@@H](C)CN2C(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C19H17N3O3/c1-12-6-7-15-16(9-12)25-13(2)11-22(15)19(24)14-10-20-17-5-3-4-8-21(17)18(14)23/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyJBIHUALXUGTNAY-ZDUSSCGKSA-N
MW335.36 g/mol
LogP2.43
Rot. Bonds1

About 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 95972458) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID95972458
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2c(c1)O[C@@H](C)CN2C(=O)c1cnc2ccccn2c1=O
InChIInChI=1S/C19H17N3O3/c1-12-6-7-15-16(9-12)25-13(2)11-22(15)19(24)14-10-20-17-5-3-4-8-21(17)18(14)23/h3-10,13H,11H2,1-2H3/t13-/m0/s1
InChIKeyJBIHUALXUGTNAY-ZDUSSCGKSA-N
XLogP2.43
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 45240228
3-[(3S)-3-propan-2-yl-3,4-dihydro-2H-quinoxaline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 95971911
(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 71863520
N-(2-fluoro-5-methylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 51335432
3-(3-methylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119580673
N-(2-methoxy-5-methylphenyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 20878675
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
3-(2-methylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 119473481
ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
CID 124514303
2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 95972458) is 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)c1cnc2ccccn2c1=O.
What is the InChIKey of 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JBIHUALXUGTNAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-6-7-15-16(9-12)25-13(2)11-22(15)19(24)14-10-20-17-5-3-4-8-21(17)18(14)23/h3-10,13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 335.36 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95972458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).