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

C22H19F2N3O2S — CID 23609593

IUPAC5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccccc1CSc1nc(=O)c2c(n1C)NC(=O)CC2c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-12-5-3-4-6-13(12)11-30-22-26-21(29)19-16(10-18(28)25-20(19)27(22)2)15-8-7-14(23)9-17(15)24/h3-9,16H,10-11H2,1-2H3,(H,25,28)
InChIKeyRSAWCLCYXDPPRH-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.13
Rot. Bonds4

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

5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 23609593) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID23609593
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccccc1CSc1nc(=O)c2c(n1C)NC(=O)CC2c1ccc(F)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-12-5-3-4-6-13(12)11-30-22-26-21(29)19-16(10-18(28)25-20(19)27(22)2)15-8-7-14(23)9-17(15)24/h3-9,16H,10-11H2,1-2H3,(H,25,28)
InChIKeyRSAWCLCYXDPPRH-UHFFFAOYSA-N
XLogP4.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 23609593) is 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is Cc1ccccc1CSc1nc(=O)c2c(n1C)NC(=O)CC2c1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is RSAWCLCYXDPPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-12-5-3-4-6-13(12)11-30-22-26-21(29)19-16(10-18(28)25-20(19)27(22)2)15-8-7-14(23)9-17(15)24/h3-9,16H,10-11H2,1-2H3,(H,25,28).
What are the key properties of 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 427.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-1-methyl-2-[(2-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 23609593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).