propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C22H28N4O3S — CID 135481992

About propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135481992) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135481992
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2c(c(=O)[nH]1)C(c1ccc(N(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C22H28N4O3S/c1-7-30-22-24-19-18(20(27)25-22)17(14-8-10-15(11-9-14)26(5)6)16(13(4)23-19)21(28)29-12(2)3/h8-12,17H,7H2,1-6H3,(H2,23,24,25,27)
• InChIKey: ZFZTWBHBSRUNMT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135481992) is propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCSc1nc2c(c(=O)[nH]1)C(c1ccc(N(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2.

What is the InChIKey of propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is ZFZTWBHBSRUNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-7-30-22-24-19-18(20(27)25-22)17(14-8-10-15(11-9-14)26(5)6)16(13(4)23-19)21(28)29-12(2)3/h8-12,17H,7H2,1-6H3,(H2,23,24,25,27).

What are the key properties of propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[4-(dimethylamino)phenyl]-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135481992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).