(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C21H17BrFN3O2S — CID 136751920

IUPAC(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)c(Br)c2)CC(=O)N3)cc1
InChIInChI=1S/C21H17BrFN3O2S/c1-11-2-4-12(5-3-11)10-29-21-25-19-18(20(28)26-21)14(9-17(27)24-19)13-6-7-16(23)15(22)8-13/h2-8,14H,9-10H2,1H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyROPOJSOJFUSNQP-AWEZNQCLSA-N
MW474.36 g/mol
LogP4.75
Rot. Bonds4

About (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 136751920) has the molecular formula C21H17BrFN3O2S and a molecular weight of 474.36 g/mol. Its IUPAC name is (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID136751920
Molecular FormulaC21H17BrFN3O2S
Molecular Weight474.36 g/mol
Exact Mass473.02
IUPAC Name(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)c(Br)c2)CC(=O)N3)cc1
InChIInChI=1S/C21H17BrFN3O2S/c1-11-2-4-12(5-3-11)10-29-21-25-19-18(20(28)26-21)14(9-17(27)24-19)13-6-7-16(23)15(22)8-13/h2-8,14H,9-10H2,1H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyROPOJSOJFUSNQP-AWEZNQCLSA-N
XLogP4.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969457
(5S)-2-benzylsulfanyl-5-(3-bromo-4-fluorophenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136751808
(5S)-5-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880417
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-ethylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621050
5-(3-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621298
2-[(4-chlorophenyl)methylsulfanyl]-5-naphthalen-2-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621156
5-(4-chlorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621105
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(4-hydroxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135676502
5-(3-methoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969361
(5S)-2-[(4-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136822431
(5R)-5-(2,4-dimethoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880454
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-propan-2-yloxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969253

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 136751920) is (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)c(Br)c2)CC(=O)N3)cc1.
What is the InChIKey of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ROPOJSOJFUSNQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17BrFN3O2S/c1-11-2-4-12(5-3-11)10-29-21-25-19-18(20(28)26-21)14(9-17(27)24-19)13-6-7-16(23)15(22)8-13/h2-8,14H,9-10H2,1H3,(H2,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 474.36 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 136751920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).