6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H18BrN3O2 — CID 135499018

IUPAC6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccccc2Br)CC3)cc1
InChIInChI=1S/C21H18BrN3O2/c1-13-6-8-14(9-7-13)19-23-18-10-11-25(12-16(18)20(26)24-19)21(27)15-4-2-3-5-17(15)22/h2-9H,10-12H2,1H3,(H,23,24,26)
InChIKeyPLEYJKCUMDGKAP-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.71
Rot. Bonds2

About 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135499018) has the molecular formula C21H18BrN3O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135499018
Molecular FormulaC21H18BrN3O2
Molecular Weight424.30 g/mol
Exact Mass423.06
IUPAC Name6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccccc2Br)CC3)cc1
InChIInChI=1S/C21H18BrN3O2/c1-13-6-8-14(9-7-13)19-23-18-10-11-25(12-16(18)20(26)24-19)21(27)15-4-2-3-5-17(15)22/h2-9H,10-12H2,1H3,(H,23,24,26)
InChIKeyPLEYJKCUMDGKAP-UHFFFAOYSA-N
XLogP3.71
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-methoxybenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135444035
2-(4-fluorophenyl)-6-(naphthalene-1-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135956323
6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
6-acetyl-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135542344
4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzamide
CID 155539033
2-(4-methylphenyl)-6-(2-phenylmethoxyacetyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135538481
6-(3-chlorobenzoyl)-2-(3-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622545
6-(4-chlorobenzoyl)-2-(4-ethylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622536
6-(2-methylbenzoyl)-2-[(2-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593704
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
2-(3-methylphenyl)-6-[(1S,2R)-2-phenylcyclopropanecarbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135748829
2-(4-oxo-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)benzonitrile
CID 135990735

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135499018) is 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(-c2nc3c(c(=O)[nH]2)CN(C(=O)c2ccccc2Br)CC3)cc1.
What is the InChIKey of 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PLEYJKCUMDGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2/c1-13-6-8-14(9-7-13)19-23-18-10-11-25(12-16(18)20(26)24-19)21(27)15-4-2-3-5-17(15)22/h2-9H,10-12H2,1H3,(H,23,24,26).
What are the key properties of 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 424.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135499018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).