2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide

C29H37N5O4 — CID 70039487

About 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide

2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide (PubChem CID 70039487) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide
• PubChem CID: 70039487
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide
• SMILES: COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CC(N)C(=O)NC(C)C)c(=O)n1CC2
• InChI: InChI=1S/C29H37N5O4/c1-16(2)31-28(35)22(30)15-34-26(32-27-18(4)10-17(3)11-19(27)5)14-23-21-13-25(38-7)24(37-6)12-20(21)8-9-33(23)29(34)36/h10-14,16,22H,8-9,15,30H2,1-7H3,(H,31,35)/b32-26+
• InChIKey: UCNVCRXMCCCLHS-HMZBKAONSA-N
• XLogP: 2.90
• TPSA: 112.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide?

The IUPAC name of 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide (CID 70039487) is 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide is COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(CC(N)C(=O)NC(C)C)c(=O)n1CC2.

What is the InChIKey of 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide?

The InChIKey is UCNVCRXMCCCLHS-HMZBKAONSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-16(2)31-28(35)22(30)15-34-26(32-27-18(4)10-17(3)11-19(27)5)14-23-21-13-25(38-7)24(37-6)12-20(21)8-9-33(23)29(34)36/h10-14,16,22H,8-9,15,30H2,1-7H3,(H,31,35)/b32-26+.

What are the key properties of 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide?

2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide has a molecular weight of 519.65 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 70039487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).