5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione

C19H21N3O2S — CID 26844332

IUPAC5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1cnc2c(c1SCc1ccccc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N3O2S/c1-12(2)14-10-20-17-15(18(23)22(4)19(24)21(17)3)16(14)25-11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKeyKSABDFBHKTWYCF-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.05
Rot. Bonds4

About 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione

5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 26844332) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID26844332
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1cnc2c(c1SCc1ccccc1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H21N3O2S/c1-12(2)14-10-20-17-15(18(23)22(4)19(24)21(17)3)16(14)25-11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKeyKSABDFBHKTWYCF-UHFFFAOYSA-N
XLogP3.05
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione (CID 26844332) is 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1cnc2c(c1SCc1ccccc1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KSABDFBHKTWYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(2)14-10-20-17-15(18(23)22(4)19(24)21(17)3)16(14)25-11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione?
5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 355.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1,3-dimethyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 26844332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).