4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

C28H31N9O4 — CID 168741090

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (PubChem CID 168741090) has the molecular formula C28H31N9O4 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• PubChem CID: 168741090
• Molecular Formula: C28H31N9O4
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.25
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2nnc(C)o2)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C28H31N9O4/c1-17-32-33-27(41-17)19-15-29-28(31-26(19)20-16-36(5)22-10-8-7-9-18(20)22)30-21-13-24(37(38)39)23(14-25(21)40-6)35(4)12-11-34(2)3/h7-10,13-16H,11-12H2,1-6H3,(H,29,30,31)
• InChIKey: KYVNTPCAWZFJJI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 140.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine (CID 168741090) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2nnc(C)o2)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

The InChIKey is KYVNTPCAWZFJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O4/c1-17-32-33-27(41-17)19-15-29-28(31-26(19)20-16-36(5)22-10-8-7-9-18(20)22)30-21-13-24(37(38)39)23(14-25(21)40-6)35(4)12-11-34(2)3/h7-10,13-16H,11-12H2,1-6H3,(H,29,30,31).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine?

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine has a molecular weight of 557.62 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 168741090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).