2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C22H20ClN3O2 — CID 175236348

About 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175236348) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 175236348
• Molecular Formula: C22H20ClN3O2
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.12
• IUPAC Name: 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)N1CCc2nc(-c3ccc(CCc4ccc(Cl)cc4)cc3)ncc2C1
• InChI: InChI=1S/C22H20ClN3O2/c23-19-9-5-16(6-10-19)2-1-15-3-7-17(8-4-15)21-24-13-18-14-26(22(27)28)12-11-20(18)25-21/h3-10,13H,1-2,11-12,14H2,(H,27,28)
• InChIKey: ITPGVZTVPSWSMP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 175236348) is 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is O=C(O)N1CCc2nc(-c3ccc(CCc4ccc(Cl)cc4)cc3)ncc2C1.

What is the InChIKey of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is ITPGVZTVPSWSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-19-9-5-16(6-10-19)2-1-15-3-7-17(8-4-15)21-24-13-18-14-26(22(27)28)12-11-20(18)25-21/h3-10,13H,1-2,11-12,14H2,(H,27,28).

What are the key properties of 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175236348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).