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

C21H17F2N3O2S — CID 135546799

IUPAC5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(F)c2F)CC(=O)N3)cc1
InChIInChI=1S/C21H17F2N3O2S/c1-11-5-7-12(8-6-11)10-29-21-25-19-17(20(28)26-21)14(9-16(27)24-19)13-3-2-4-15(22)18(13)23/h2-8,14H,9-10H2,1H3,(H2,24,25,26,27,28)
InChIKeyFRRFWQOEBYGZNI-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.12
Rot. Bonds4

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

5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135546799) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135546799
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(F)c2F)CC(=O)N3)cc1
InChIInChI=1S/C21H17F2N3O2S/c1-11-5-7-12(8-6-11)10-29-21-25-19-17(20(28)26-21)14(9-16(27)24-19)13-3-2-4-15(22)18(13)23/h2-8,14H,9-10H2,1H3,(H2,24,25,26,27,28)
InChIKeyFRRFWQOEBYGZNI-UHFFFAOYSA-N
XLogP4.12
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135546799) is 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2cccc(F)c2F)CC(=O)N3)cc1.
What is the InChIKey of 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is FRRFWQOEBYGZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-11-5-7-12(8-6-11)10-29-21-25-19-17(20(28)26-21)14(9-16(27)24-19)13-3-2-4-15(22)18(13)23/h2-8,14H,9-10H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 413.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135546799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).