propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H26N4O5S — CID 23856656

About propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23856656) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23856656
• Molecular Formula: C21H26N4O5S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.16
• IUPAC Name: propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(=S)[nH]c(N)c32)cc(OC)c1OC
• InChI: InChI=1S/C21H26N4O5S/c1-9(2)30-20(26)14-10(3)23-19-16(18(22)24-21(31)25-19)15(14)11-7-12(27-4)17(29-6)13(8-11)28-5/h7-9,15H,1-6H3,(H4,22,23,24,25,31)
• InChIKey: VHCRJCNVTQZBLR-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 120.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23856656) is propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(=S)[nH]c(N)c32)cc(OC)c1OC.

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

The InChIKey is VHCRJCNVTQZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-9(2)30-20(26)14-10(3)23-19-16(18(22)24-21(31)25-19)15(14)11-7-12(27-4)17(29-6)13(8-11)28-5/h7-9,15H,1-6H3,(H4,22,23,24,25,31).

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

propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23856656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).