3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide

C31H42N6O2 — CID 140597876

About 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide

3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide (PubChem CID 140597876) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide.

Molecular Properties

• Compound Name: 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
• PubChem CID: 140597876
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide
• SMILES: Cc1ncc(-c2cc(NC(C)C3CCC(N(C)C)CC3)c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2)cn1
• InChI: InChI=1S/C31H42N6O2/c1-18-12-19(2)35-31(39)28(18)17-34-30(38)27-13-24(25-15-32-22(5)33-16-25)14-29(20(27)3)36-21(4)23-8-10-26(11-9-23)37(6)7/h12-16,21,23,26,36H,8-11,17H2,1-7H3,(H,34,38)(H,35,39)
• InChIKey: OIAIYWSRSLVJBV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide?

The IUPAC name of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide (CID 140597876) is 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide.

What is the SMILES notation for 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide?

The canonical SMILES for 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide is Cc1ncc(-c2cc(NC(C)C3CCC(N(C)C)CC3)c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2)cn1.

What is the InChIKey of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide?

The InChIKey is OIAIYWSRSLVJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-18-12-19(2)35-31(39)28(18)17-34-30(38)27-13-24(25-15-32-22(5)33-16-25)14-29(20(27)3)36-21(4)23-8-10-26(11-9-23)37(6)7/h12-16,21,23,26,36H,8-11,17H2,1-7H3,(H,34,38)(H,35,39).

What are the key properties of 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide?

3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide has a molecular weight of 530.72 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-(dimethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(2-methylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 140597876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).