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

C20H18BrN3O — CID 137091054

IUPAC6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H18BrN3O/c21-16-8-6-15(7-9-16)19-22-18-10-11-24(13-17(18)20(25)23-19)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,23,25)
InChIKeyLJANYMXESBRBSU-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.76
Rot. Bonds3

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

6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137091054) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137091054
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Br)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C20H18BrN3O/c21-16-8-6-15(7-9-16)19-22-18-10-11-24(13-17(18)20(25)23-19)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,23,25)
InChIKeyLJANYMXESBRBSU-UHFFFAOYSA-N
XLogP3.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-Benzyl-5-[(4-bromophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161672
6-Benzyl-2-phenyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135466479
6-Benzyl-2-[(2-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383004
6-Benzyl-2-[(3-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383005
6-Benzyl-2-[(4-bromophenyl)methylamino]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177383006
3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694443
2-[4-(2-phenylethynyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137091050
6-Benzyl-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091051
6-Benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091052
6-Benzyl-2-[4-(2-phenylethynyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091055
6-methyl-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
CID 135472274
6-isopropyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 136059871

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137091054) is 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Br)cc2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LJANYMXESBRBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O/c21-16-8-6-15(7-9-16)19-22-18-10-11-24(13-17(18)20(25)23-19)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,22,23,25).
What are the key properties of 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 396.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(4-bromophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137091054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).