3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C30H30N6O — CID 137483679

About 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 137483679) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 137483679
• Molecular Formula: C30H30N6O
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.25
• IUPAC Name: 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: [H]/N=C(\C1=CC=C(C)CC1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C
• InChI: InChI=1S/C30H30N6O/c1-18-11-13-21(14-12-18)27(31)26-28(32)34-17-35-29(26)33-16-23-15-22-9-6-8-20(3)25(22)30(37)36(23)24-10-5-4-7-19(24)2/h4-11,13,15,17,31H,12,14,16H2,1-3H3,(H3,32,33,34,35)/b31-27+
• InChIKey: VURNWUHSMRNZSQ-TVKQRKNISA-N
• XLogP: 5.63
• TPSA: 109.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 137483679) is 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is [H]/N=C(\C1=CC=C(C)CC1)c1c(N)ncnc1NCc1cc2cccc(C)c2c(=O)n1-c1ccccc1C.

What is the InChIKey of 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is VURNWUHSMRNZSQ-TVKQRKNISA-N. The full InChI is InChI=1S/C30H30N6O/c1-18-11-13-21(14-12-18)27(31)26-28(32)34-17-35-29(26)33-16-23-15-22-9-6-8-20(3)25(22)30(37)36(23)24-10-5-4-7-19(24)2/h4-11,13,15,17,31H,12,14,16H2,1-3H3,(H3,32,33,34,35)/b31-27+.

What are the key properties of 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 490.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-(4-methylcyclohexa-1,3-diene-1-carboximidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 137483679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).