propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C32H30FN3O4S — CID 135498220

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

propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135498220) has the molecular formula C32H30FN3O4S and a molecular weight of 571.67 g/mol. Its IUPAC name is propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135498220
• Molecular Formula: C32H30FN3O4S
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.19
• IUPAC Name: propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccccc3)cc2)c2c(nc(SCc3ccccc3F)[nH]c2=O)N1
• InChI: InChI=1S/C32H30FN3O4S/c1-19(2)40-31(38)26-20(3)34-29-28(30(37)36-32(35-29)41-18-23-11-7-8-12-25(23)33)27(26)22-13-15-24(16-14-22)39-17-21-9-5-4-6-10-21/h4-16,19,27H,17-18H2,1-3H3,(H2,34,35,36,37)
• InChIKey: XHQDSHGNBMMIKM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135498220) is propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(OCc3ccccc3)cc2)c2c(nc(SCc3ccccc3F)[nH]c2=O)N1.

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

The InChIKey is XHQDSHGNBMMIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4S/c1-19(2)40-31(38)26-20(3)34-29-28(30(37)36-32(35-29)41-18-23-11-7-8-12-25(23)33)27(26)22-13-15-24(16-14-22)39-17-21-9-5-4-6-10-21/h4-16,19,27H,17-18H2,1-3H3,(H2,34,35,36,37).

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

propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 571.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-4-oxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135498220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).