methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate

C16H16N2O3 — CID 135978017

IUPACmethyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1
InChIInChI=1S/C16H16N2O3/c1-21-16(20)11-7-8-12-13(9-11)17-14(18-15(12)19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,17,18,19)
InChIKeyGATUNYPIYZAOQP-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.71
Rot. Bonds2

About methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate

methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate (PubChem CID 135978017) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate
PubChem CID135978017
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate
SMILESCOC(=O)C1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1
InChIInChI=1S/C16H16N2O3/c1-21-16(20)11-7-8-12-13(9-11)17-14(18-15(12)19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,17,18,19)
InChIKeyGATUNYPIYZAOQP-UHFFFAOYSA-N
XLogP1.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]cyclopentanecarboxamide
CID 146066311
3-methyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide
CID 146068294
2,4-dimethyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]benzamide
CID 146066335
4-methyl-N-[(4-oxo-2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-7-yl)methyl]-1,3-oxazole-5-carboxamide
CID 146066321
7-[(2R)-5-oxopyrrolidine-2-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135990837
7-[(3R)-1-methylpiperidine-3-carbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136733959
6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-8-carboxylic acid
CID 136900901
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
7-[(1S,3R)-3-(oxan-4-ylamino)cyclopentanecarbonyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 142943097

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate (CID 135978017) is methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate is COC(=O)C1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1.
What is the InChIKey of methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate?
The InChIKey is GATUNYPIYZAOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-21-16(20)11-7-8-12-13(9-11)17-14(18-15(12)19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate?
methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-phenyl-5,6,7,8-tetrahydro-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135978017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).