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

C21H16ClF2N3O2S — CID 23609607

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)CC2c1cc(F)ccc1F
InChIInChI=1S/C21H16ClF2N3O2S/c1-27-19-18(15(9-17(28)25-19)14-8-13(23)6-7-16(14)24)20(29)26-21(27)30-10-11-2-4-12(22)5-3-11/h2-8,15H,9-10H2,1H3,(H,25,28)
InChIKeyHRSSGLBLKJXAPE-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.48
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 23609607) has the molecular formula C21H16ClF2N3O2S and a molecular weight of 447.89 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID23609607
Molecular FormulaC21H16ClF2N3O2S
Molecular Weight447.89 g/mol
Exact Mass447.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)CC2c1cc(F)ccc1F
InChIInChI=1S/C21H16ClF2N3O2S/c1-27-19-18(15(9-17(28)25-19)14-8-13(23)6-7-16(14)24)20(29)26-21(27)30-10-11-2-4-12(22)5-3-11/h2-8,15H,9-10H2,1H3,(H,25,28)
InChIKeyHRSSGLBLKJXAPE-UHFFFAOYSA-N
XLogP4.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 23609607) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is Cn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)CC2c1cc(F)ccc1F.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is HRSSGLBLKJXAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2S/c1-27-19-18(15(9-17(28)25-19)14-8-13(23)6-7-16(14)24)20(29)26-21(27)30-10-11-2-4-12(22)5-3-11/h2-8,15H,9-10H2,1H3,(H,25,28).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 447.89 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 23609607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).