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

C28H22BrF2N3O3 — CID 25096471

IUPAC(4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1cccc(F)c1)c1cccc(F)c1)CCN(C(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C28H22BrF2N3O3/c1-17-32-25-16-33(28(36)37-23-10-8-20(29)9-11-23)13-12-24(25)27(35)34(17)26(18-4-2-6-21(30)14-18)19-5-3-7-22(31)15-19/h2-11,14-15,26H,12-13,16H2,1H3
InChIKeyRAFIPAHKUCGNDY-UHFFFAOYSA-N
MW566.40 g/mol
LogP5.79
Rot. Bonds4

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

(4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096471) has the molecular formula C28H22BrF2N3O3 and a molecular weight of 566.40 g/mol. Its IUPAC name is (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096471
Molecular FormulaC28H22BrF2N3O3
Molecular Weight566.40 g/mol
Exact Mass565.08
IUPAC Name(4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1cccc(F)c1)c1cccc(F)c1)CCN(C(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C28H22BrF2N3O3/c1-17-32-25-16-33(28(36)37-23-10-8-20(29)9-11-23)13-12-24(25)27(35)34(17)26(18-4-2-6-21(30)14-18)19-5-3-7-22(31)15-19/h2-11,14-15,26H,12-13,16H2,1H3
InChIKeyRAFIPAHKUCGNDY-UHFFFAOYSA-N
XLogP5.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096471) is (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1cccc(F)c1)c1cccc(F)c1)CCN(C(=O)Oc1ccc(Br)cc1)C2.
What is the InChIKey of (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is RAFIPAHKUCGNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF2N3O3/c1-17-32-25-16-33(28(36)37-23-10-8-20(29)9-11-23)13-12-24(25)27(35)34(17)26(18-4-2-6-21(30)14-18)19-5-3-7-22(31)15-19/h2-11,14-15,26H,12-13,16H2,1H3.
What are the key properties of (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
(4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 566.40 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).