2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile

C28H30N4O3 — CID 176760796

About 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile

2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile (PubChem CID 176760796) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile
• PubChem CID: 176760796
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile
• SMILES: CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C4CC4)cc3C)n(CC#N)c(=O)n1CC2
• InChI: InChI=1S/C28H30N4O3/c1-5-35-25-14-20-8-10-31-23(22(20)15-24(25)34-4)16-26(32(11-9-29)28(31)33)30-27-17(2)12-21(13-18(27)3)19-6-7-19/h12-16,19H,5-8,10-11H2,1-4H3/b30-26+
• InChIKey: FNYYIFXDKWNQCL-URGPHPNLSA-N
• XLogP: 4.53
• TPSA: 81.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile?

The IUPAC name of 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile (CID 176760796) is 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile.

What is the SMILES notation for 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile?

The canonical SMILES for 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile is CCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C4CC4)cc3C)n(CC#N)c(=O)n1CC2.

What is the InChIKey of 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile?

The InChIKey is FNYYIFXDKWNQCL-URGPHPNLSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-5-35-25-14-20-8-10-31-23(22(20)15-24(25)34-4)16-26(32(11-9-29)28(31)33)30-27-17(2)12-21(13-18(27)3)19-6-7-19/h12-16,19H,5-8,10-11H2,1-4H3/b30-26+.

What are the key properties of 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile?

2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile has a molecular weight of 470.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-cyclopropyl-2,6-dimethylphenyl)imino-9-ethoxy-10-methoxy-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]acetonitrile is sourced from PubChem (CID 176760796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).