3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C27H42N8O — CID 163857275

About 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 163857275) has the molecular formula C27H42N8O and a molecular weight of 494.69 g/mol. Its IUPAC name is 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• PubChem CID: 163857275
• Molecular Formula: C27H42N8O
• Molecular Weight: 494.69 g/mol
• Exact Mass: 494.35
• IUPAC Name: 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
• SMILES: C/N=C/c1c(Nc2cc(C(=O)NC)ccc2C)nc(N2CCCN(C)CC2)nc1N(C)CC(C)(C)C
• InChI: InChI=1S/C27H42N8O/c1-19-10-11-20(25(36)29-6)16-22(19)30-23-21(17-28-5)24(34(8)18-27(2,3)4)32-26(31-23)35-13-9-12-33(7)14-15-35/h10-11,16-17H,9,12-15,18H2,1-8H3,(H,29,36)(H,30,31,32)/b28-17+
• InChIKey: OZJNMZXQNHGUEK-OGLMXYFKSA-N
• XLogP: 3.56
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The IUPAC name of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 163857275) is 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

What is the SMILES notation for 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The canonical SMILES for 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is C/N=C/c1c(Nc2cc(C(=O)NC)ccc2C)nc(N2CCCN(C)CC2)nc1N(C)CC(C)(C)C.

What is the InChIKey of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

The InChIKey is OZJNMZXQNHGUEK-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H42N8O/c1-19-10-11-20(25(36)29-6)16-22(19)30-23-21(17-28-5)24(34(8)18-27(2,3)4)32-26(31-23)35-13-9-12-33(7)14-15-35/h10-11,16-17H,9,12-15,18H2,1-8H3,(H,29,36)(H,30,31,32)/b28-17+.

What are the key properties of 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?

3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 494.69 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 163857275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).