propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate

C31H39FN8O5 — CID 164855299

About propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate (PubChem CID 164855299) has the molecular formula C31H39FN8O5 and a molecular weight of 622.70 g/mol. Its IUPAC name is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate
• PubChem CID: 164855299
• Molecular Formula: C31H39FN8O5
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30
• IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1
• InChI: InChI=1S/C31H39FN8O5/c1-17(2)39-19(5)34-29-22(32)12-20(13-26(29)39)28-21(30(41)45-18(3)4)16-33-31(36-28)35-23-14-25(40(42)43)24(15-27(23)44-9)38(8)11-10-37(6)7/h12-18H,10-11H2,1-9H3,(H,33,35,36)
• InChIKey: HADJWBOYWZVORO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.75
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 propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate (CID 164855299) is propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)OC(C)C)c(-c2cc(F)c3nc(C)n(C(C)C)c3c2)n1.

What is the InChIKey of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate?

The InChIKey is HADJWBOYWZVORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O5/c1-17(2)39-19(5)34-29-22(32)12-20(13-26(29)39)28-21(30(41)45-18(3)4)16-33-31(36-28)35-23-14-25(40(42)43)24(15-27(23)44-9)38(8)11-10-37(6)7/h12-18H,10-11H2,1-9H3,(H,33,35,36).

What are the key properties of propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate has a molecular weight of 622.70 g/mol, XLogP of 5.75, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 164855299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).