ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate

C35H31N5O3 — CID 59407240

About ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate

ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate (PubChem CID 59407240) has the molecular formula C35H31N5O3 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate
• PubChem CID: 59407240
• Molecular Formula: C35H31N5O3
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.24
• IUPAC Name: ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2cccc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)cc1
• InChI: InChI=1S/C35H31N5O3/c1-3-43-34(41)25-15-13-24(14-16-25)26-9-6-11-28(20-26)37-35(42)40-19-17-31-30(22-40)32(29-12-5-4-8-23(29)2)39-33(38-31)27-10-7-18-36-21-27/h4-16,18,20-21H,3,17,19,22H2,1-2H3,(H,37,42)
• InChIKey: PMNPPYUCGOXYRO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?

The IUPAC name of ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate (CID 59407240) is ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate.

What is the SMILES notation for ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?

The canonical SMILES for ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)cc1.

What is the InChIKey of ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?

The InChIKey is PMNPPYUCGOXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O3/c1-3-43-34(41)25-15-13-24(14-16-25)26-9-6-11-28(20-26)37-35(42)40-19-17-31-30(22-40)32(29-12-5-4-8-23(29)2)39-33(38-31)27-10-7-18-36-21-27/h4-16,18,20-21H,3,17,19,22H2,1-2H3,(H,37,42).

What are the key properties of ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?

ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate has a molecular weight of 569.66 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate is sourced from PubChem (CID 59407240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).