N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane

C29H38N8O3 — CID 162027426

About N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane (PubChem CID 162027426) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane.

Molecular Properties

• Compound Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane
• PubChem CID: 162027426
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane
• SMILES: C.CCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2C)nc1-n1cc(C)c2ccccc21
• InChI: InChI=1S/C28H34N8O3.CH4/c1-7-26(37)30-22-16-29-28(32-27(22)35-17-19(3)20-10-8-9-11-23(20)35)31-21-15-25(36(38)39)24(14-18(21)2)34(6)13-12-33(4)5;/h8-11,14-17H,7,12-13H2,1-6H3,(H,30,37)(H,29,31,32);1H4
• InChIKey: YVOJMEPQXGOKBC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane?

The IUPAC name of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane (CID 162027426) is N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane.

What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane?

The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane is C.CCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2C)nc1-n1cc(C)c2ccccc21.

What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane?

The InChIKey is YVOJMEPQXGOKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3.CH4/c1-7-26(37)30-22-16-29-28(32-27(22)35-17-19(3)20-10-8-9-11-23(20)35)31-21-15-25(36(38)39)24(14-18(21)2)34(6)13-12-33(4)5;/h8-11,14-17H,7,12-13H2,1-6H3,(H,30,37)(H,29,31,32);1H4.

What are the key properties of N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane?

N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane has a molecular weight of 546.68 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide;methane is sourced from PubChem (CID 162027426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).