3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C30H27Cl3N4O3 — CID 165069231

About 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 165069231) has the molecular formula C30H27Cl3N4O3 and a molecular weight of 597.93 g/mol. Its IUPAC name is 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 165069231
• Molecular Formula: C30H27Cl3N4O3
• Molecular Weight: 597.93 g/mol
• Exact Mass: 596.11
• IUPAC Name: 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: C#Cc1cc(C(=O)N2Cc3nc(NC(C)C4CC4)n(-c4cc(Cl)c(C(C)=O)cc4Cl)c(=O)c3CC2C)ccc1Cl
• InChI: InChI=1S/C30H27Cl3N4O3/c1-5-18-11-20(8-9-23(18)31)28(39)36-14-26-22(10-15(36)2)29(40)37(30(35-26)34-16(3)19-6-7-19)27-13-24(32)21(17(4)38)12-25(27)33/h1,8-9,11-13,15-16,19H,6-7,10,14H2,2-4H3,(H,34,35)
• InChIKey: FPVIAVXXJJTNFO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 165069231) is 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C#Cc1cc(C(=O)N2Cc3nc(NC(C)C4CC4)n(-c4cc(Cl)c(C(C)=O)cc4Cl)c(=O)c3CC2C)ccc1Cl.

What is the InChIKey of 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is FPVIAVXXJJTNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N4O3/c1-5-18-11-20(8-9-23(18)31)28(39)36-14-26-22(10-15(36)2)29(40)37(30(35-26)34-16(3)19-6-7-19)27-13-24(32)21(17(4)38)12-25(27)33/h1,8-9,11-13,15-16,19H,6-7,10,14H2,2-4H3,(H,34,35).

What are the key properties of 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 597.93 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-2,5-dichlorophenyl)-7-(4-chloro-3-ethynylbenzoyl)-2-(1-cyclopropylethylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 165069231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).