(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C21H16BrF2N3O2S — CID 94080543

IUPAC(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(SCc2ccc(F)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C21H16BrF2N3O2S/c1-27-19-18(14(9-17(28)25-19)12-4-7-16(24)15(22)8-12)20(29)26-21(27)30-10-11-2-5-13(23)6-3-11/h2-8,14H,9-10H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyBNGCJGHFBQYAPT-AWEZNQCLSA-N
MW492.35 g/mol
LogP4.59
Rot. Bonds4

About (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 94080543) has the molecular formula C21H16BrF2N3O2S and a molecular weight of 492.35 g/mol. Its IUPAC name is (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID94080543
Molecular FormulaC21H16BrF2N3O2S
Molecular Weight492.35 g/mol
Exact Mass491.01
IUPAC Name(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(SCc2ccc(F)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc(F)c(Br)c1
InChIInChI=1S/C21H16BrF2N3O2S/c1-27-19-18(14(9-17(28)25-19)12-4-7-16(24)15(22)8-12)20(29)26-21(27)30-10-11-2-5-13(23)6-3-11/h2-8,14H,9-10H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyBNGCJGHFBQYAPT-AWEZNQCLSA-N
XLogP4.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

(5R)-5-(3-bromo-4-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080504
2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609607
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496359
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(3-ethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080476
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-2-methoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609561
5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969457
2-benzylsulfanyl-5-(3,4-diethoxyphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746667
(5R)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-5-[4-(2-methylpropoxy)phenyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080479
(5S)-5-(3-hydroxy-4-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080376
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
5-(3-ethoxy-4-methoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746581
(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080379

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 94080543) is (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc(F)c(Br)c1.
What is the InChIKey of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is BNGCJGHFBQYAPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H16BrF2N3O2S/c1-27-19-18(14(9-17(28)25-19)12-4-7-16(24)15(22)8-12)20(29)26-21(27)30-10-11-2-5-13(23)6-3-11/h2-8,14H,9-10H2,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 492.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 94080543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).