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

C23H23N3O2S — CID 23609501

IUPAC2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccc(C)c(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)c1
InChIInChI=1S/C23H23N3O2S/c1-14-9-10-15(2)17(11-14)18-12-19(27)24-21-20(18)22(28)25-23(26(21)3)29-13-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,24,27)
InChIKeyFWCYPOZJBWNHCS-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.16
Rot. Bonds4

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

2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 23609501) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID23609501
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESCc1ccc(C)c(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)c1
InChIInChI=1S/C23H23N3O2S/c1-14-9-10-15(2)17(11-14)18-12-19(27)24-21-20(18)22(28)25-23(26(21)3)29-13-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,24,27)
InChIKeyFWCYPOZJBWNHCS-UHFFFAOYSA-N
XLogP4.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 23609501) is 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is Cc1ccc(C)c(C2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)c1.
What is the InChIKey of 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is FWCYPOZJBWNHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-14-9-10-15(2)17(11-14)18-12-19(27)24-21-20(18)22(28)25-23(26(21)3)29-13-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,24,27).
What are the key properties of 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 405.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2,5-dimethylphenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 23609501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).