2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C28H27BrN4O — CID 59314705

IUPAC2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC(c1ccc(Br)cc1)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1
InChIInChI=1S/C28H27BrN4O/c1-19(20-12-14-23(29)15-13-20)32-17-16-25-24(18-32)27(34)33(28(30)31-25)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26H,16-18H2,1H3,(H2,30,31)
InChIKeyWBWYFUXPVUXFNY-UHFFFAOYSA-N
MW515.46 g/mol
LogP5.34
Rot. Bonds5

About 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314705) has the molecular formula C28H27BrN4O and a molecular weight of 515.46 g/mol. Its IUPAC name is 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID59314705
Molecular FormulaC28H27BrN4O
Molecular Weight515.46 g/mol
Exact Mass514.14
IUPAC Name2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC(c1ccc(Br)cc1)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1
InChIInChI=1S/C28H27BrN4O/c1-19(20-12-14-23(29)15-13-20)32-17-16-25-24(18-32)27(34)33(28(30)31-25)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26H,16-18H2,1H3,(H2,30,31)
InChIKeyWBWYFUXPVUXFNY-UHFFFAOYSA-N
XLogP5.34
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314705) is 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CC(c1ccc(Br)cc1)N1CCc2nc(N)n(C(c3ccccc3)c3ccccc3)c(=O)c2C1.
What is the InChIKey of 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WBWYFUXPVUXFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O/c1-19(20-12-14-23(29)15-13-20)32-17-16-25-24(18-32)27(34)33(28(30)31-25)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19,26H,16-18H2,1H3,(H2,30,31).
What are the key properties of 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 515.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzhydryl-6-[1-(4-bromophenyl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).