3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

C30H27N5O2 — CID 46073712

About 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (PubChem CID 46073712) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
• PubChem CID: 46073712
• Molecular Formula: C30H27N5O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.22
• IUPAC Name: 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile
• SMILES: Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2cccc(C#N)c2)CC3)cc1
• InChI: InChI=1S/C30H27N5O2/c1-21-11-13-25(14-12-21)37-28-26-20-35(29(36)24-10-6-9-23(17-24)18-31)16-15-27(26)32-30(33-28)34(2)19-22-7-4-3-5-8-22/h3-14,17H,15-16,19-20H2,1-2H3
• InChIKey: MDBAVKAEOPXFAY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?

The IUPAC name of 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile (CID 46073712) is 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile.

What is the SMILES notation for 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?

The canonical SMILES for 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(C(=O)c2cccc(C#N)c2)CC3)cc1.

What is the InChIKey of 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?

The InChIKey is MDBAVKAEOPXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-21-11-13-25(14-12-21)37-28-26-20-35(29(36)24-10-6-9-23(17-24)18-31)16-15-27(26)32-30(33-28)34(2)19-22-7-4-3-5-8-22/h3-14,17H,15-16,19-20H2,1-2H3.

What are the key properties of 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile?

3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile has a molecular weight of 489.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[benzyl(methyl)amino]-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile is sourced from PubChem (CID 46073712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).