(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C28H23BrFN3O3 — CID 25096474

IUPAC(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C28H23BrFN3O3/c1-18-31-25-17-32(28(35)36-23-13-9-21(29)10-14-23)16-15-24(25)27(34)33(18)26(19-5-3-2-4-6-19)20-7-11-22(30)12-8-20/h2-14,26H,15-17H2,1H3
InChIKeyHYLRXJAEWRYBSG-UHFFFAOYSA-N
MW548.41 g/mol
LogP5.65
Rot. Bonds4

About (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096474) has the molecular formula C28H23BrFN3O3 and a molecular weight of 548.41 g/mol. Its IUPAC name is (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096474
Molecular FormulaC28H23BrFN3O3
Molecular Weight548.41 g/mol
Exact Mass547.09
IUPAC Name(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C28H23BrFN3O3/c1-18-31-25-17-32(28(35)36-23-13-9-21(29)10-14-23)16-15-24(25)27(34)33(18)26(19-5-3-2-4-6-19)20-7-11-22(30)12-8-20/h2-14,26H,15-17H2,1H3
InChIKeyHYLRXJAEWRYBSG-UHFFFAOYSA-N
XLogP5.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate 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 (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096474) is (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccc(F)cc1)CCN(C(=O)Oc1ccc(Br)cc1)C2.
What is the InChIKey of (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HYLRXJAEWRYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrFN3O3/c1-18-31-25-17-32(28(35)36-23-13-9-21(29)10-14-23)16-15-24(25)27(34)33(18)26(19-5-3-2-4-6-19)20-7-11-22(30)12-8-20/h2-14,26H,15-17H2,1H3.
What are the key properties of (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 548.41 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).