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

C21H20BrN3O — CID 135864087

IUPAC7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)c(Br)c1
InChIInChI=1S/C21H20BrN3O/c1-14-7-8-16(18(22)11-14)12-25-10-9-17-19(13-25)23-20(24-21(17)26)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,26)
InChIKeyBSSCKPHRCLVJND-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.07
Rot. Bonds3

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

7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864087) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864087
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC Name7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)c(Br)c1
InChIInChI=1S/C21H20BrN3O/c1-14-7-8-16(18(22)11-14)12-25-10-9-17-19(13-25)23-20(24-21(17)26)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,26)
InChIKeyBSSCKPHRCLVJND-UHFFFAOYSA-N
XLogP4.07
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917374
7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863928
7-[(3-bromophenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865290
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
7-[(2-ethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864427
2-(4-chlorophenyl)-7-[(2-ethylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864441
6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943384
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864567
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
7-[(2,4-dimethylphenyl)methyl]-2-(furan-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863755
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865749

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864087) is 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(CN2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)c(Br)c1.
What is the InChIKey of 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BSSCKPHRCLVJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c1-14-7-8-16(18(22)11-14)12-25-10-9-17-19(13-25)23-20(24-21(17)26)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,26).
What are the key properties of 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 410.32 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).