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

C26H25BrFN3O3 — CID 59415167

IUPAC(4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C26H25BrFN3O3/c1-16-29-23-15-30(26(33)34-21-11-7-19(27)8-12-21)14-13-22(23)25(32)31(16)24(17-3-2-4-17)18-5-9-20(28)10-6-18/h5-12,17,24H,2-4,13-15H2,1H3
InChIKeyYENHEZQXKMICFY-UHFFFAOYSA-N
MW526.41 g/mol
LogP5.40
Rot. Bonds4

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

(4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59415167) has the molecular formula C26H25BrFN3O3 and a molecular weight of 526.41 g/mol. Its IUPAC name is (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID59415167
Molecular FormulaC26H25BrFN3O3
Molecular Weight526.41 g/mol
Exact Mass525.11
IUPAC Name(4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(Br)cc1)C2
InChIInChI=1S/C26H25BrFN3O3/c1-16-29-23-15-30(26(33)34-21-11-7-19(27)8-12-21)14-13-22(23)25(32)31(16)24(17-3-2-4-17)18-5-9-20(28)10-6-18/h5-12,17,24H,2-4,13-15H2,1H3
InChIKeyYENHEZQXKMICFY-UHFFFAOYSA-N
XLogP5.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095456
[4-(trifluoromethyl)phenyl] 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096222
[4-(trifluoromethyl)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096223
[4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096224
(4-bromophenyl) 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096228
(4-bromophenyl) 3-[bis(3-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096471
(4-bromophenyl) 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096474
[4-(trifluoromethyl)phenyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096475
[2-fluoro-4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096476
[4-(trifluoromethoxy)phenyl] 3-[(4-fluorophenyl)-phenylmethyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096717
[4-(trifluoromethyl)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096721
[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25096962

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59415167) is (4-bromophenyl) 3-[cyclobutyl-(4-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-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccc(F)cc1)C1CCC1)CCN(C(=O)Oc1ccc(Br)cc1)C2.
What is the InChIKey of (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YENHEZQXKMICFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN3O3/c1-16-29-23-15-30(26(33)34-21-11-7-19(27)8-12-21)14-13-22(23)25(32)31(16)24(17-3-2-4-17)18-5-9-20(28)10-6-18/h5-12,17,24H,2-4,13-15H2,1H3.
What are the key properties of (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
(4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 526.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).