1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea

C26H31N9O4 — CID 155176362

About 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea (PubChem CID 155176362) has the molecular formula C26H31N9O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
• PubChem CID: 155176362
• Molecular Formula: C26H31N9O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.25
• IUPAC Name: 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)nc1-c1c[nH]c2ccccc12
• InChI: InChI=1S/C26H31N9O4/c1-27-26(36)31-20-15-29-25(32-24(20)17-14-28-18-9-7-6-8-16(17)18)30-19-12-22(35(37)38)21(13-23(19)39-5)34(4)11-10-33(2)3/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,31,36)(H,29,30,32)
• InChIKey: BSJRLVCRDINENF-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 153.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea?

The IUPAC name of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea (CID 155176362) is 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea.

What is the SMILES notation for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea?

The canonical SMILES for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea is CNC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)nc1-c1c[nH]c2ccccc12.

What is the InChIKey of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea?

The InChIKey is BSJRLVCRDINENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4/c1-27-26(36)31-20-15-29-25(32-24(20)17-14-28-18-9-7-6-8-16(17)18)30-19-12-22(35(37)38)21(13-23(19)39-5)34(4)11-10-33(2)3/h6-9,12-15,28H,10-11H2,1-5H3,(H2,27,31,36)(H,29,30,32).

What are the key properties of 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea?

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea has a molecular weight of 533.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea is sourced from PubChem (CID 155176362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).