1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one

C22H20BrN3O — CID 5305915

IUPAC1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(n1)N(Cc1ccccc1)C(c1ccc(Br)cc1)NC2=O
InChIInChI=1S/C22H20BrN3O/c1-14-12-15(2)24-21-19(14)22(27)25-20(17-8-10-18(23)11-9-17)26(21)13-16-6-4-3-5-7-16/h3-12,20H,13H2,1-2H3,(H,25,27)
InChIKeyUMLAXAVCNXBCJE-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.91
Rot. Bonds3

About 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one

1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one (PubChem CID 5305915) has the molecular formula C22H20BrN3O and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
PubChem CID5305915
Molecular FormulaC22H20BrN3O
Molecular Weight422.33 g/mol
Exact Mass421.08
IUPAC Name1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(n1)N(Cc1ccccc1)C(c1ccc(Br)cc1)NC2=O
InChIInChI=1S/C22H20BrN3O/c1-14-12-15(2)24-21-19(14)22(27)25-20(17-8-10-18(23)11-9-17)26(21)13-16-6-4-3-5-7-16/h3-12,20H,13H2,1-2H3,(H,25,27)
InChIKeyUMLAXAVCNXBCJE-UHFFFAOYSA-N
XLogP4.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one (CID 5305915) is 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(n1)N(Cc1ccccc1)C(c1ccc(Br)cc1)NC2=O.
What is the InChIKey of 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
The InChIKey is UMLAXAVCNXBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O/c1-14-12-15(2)24-21-19(14)22(27)25-20(17-8-10-18(23)11-9-17)26(21)13-16-6-4-3-5-7-16/h3-12,20H,13H2,1-2H3,(H,25,27).
What are the key properties of 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one?
1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one has a molecular weight of 422.33 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-bromophenyl)-5,7-dimethyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5305915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).