5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione

C22H27N3O2S — CID 26844509

IUPAC5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H27N3O2S/c1-13(2)9-16-11-23-20-18(21(26)25(6)22(27)24(20)5)19(16)28-12-17-10-14(3)7-8-15(17)4/h7-8,10-11,13H,9,12H2,1-6H3
InChIKeyGAFBWWNPNBMVCT-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.74
Rot. Bonds5

About 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione

5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 26844509) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID26844509
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1ccc(C)c(CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H27N3O2S/c1-13(2)9-16-11-23-20-18(21(26)25(6)22(27)24(20)5)19(16)28-12-17-10-14(3)7-8-15(17)4/h7-8,10-11,13H,9,12H2,1-6H3
InChIKeyGAFBWWNPNBMVCT-UHFFFAOYSA-N
XLogP3.74
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 26844509) is 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cc1ccc(C)c(CSc2c(CC(C)C)cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GAFBWWNPNBMVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-13(2)9-16-11-23-20-18(21(26)25(6)22(27)24(20)5)19(16)28-12-17-10-14(3)7-8-15(17)4/h7-8,10-11,13H,9,12H2,1-6H3.
What are the key properties of 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 397.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-dimethyl-6-(2-methylpropyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 26844509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).