5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine

C30H29Cl3F6N12O2 — CID 162054133

About 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine

5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 162054133) has the molecular formula C30H29Cl3F6N12O2 and a molecular weight of 809.99 g/mol. Its IUPAC name is 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
• PubChem CID: 162054133
• Molecular Formula: C30H29Cl3F6N12O2
• Molecular Weight: 809.99 g/mol
• Exact Mass: 808.15
• IUPAC Name: 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
• SMILES: CNc1nc(Cl)ncc1C(F)(F)F.CNc1nc(Nc2cc3c(cc2Cl)n(C)c(=O)n3C)ncc1C(F)(F)F.Cn1c(=O)n(C)c2cc(Cl)c(N)cc21
• InChI: InChI=1S/C15H14ClF3N6O.C9H10ClN3O.C6H5ClF3N3/c1-20-12-7(15(17,18)19)6-21-13(23-12)22-9-5-11-10(4-8(9)16)24(2)14(26)25(11)3;1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14;1-11-4-3(6(8,9)10)2-12-5(7)13-4/h4-6H,1-3H3,(H2,20,21,22,23);3-4H,11H2,1-2H3;2H,1H3,(H,11,12,13)
• InChIKey: YYYHCNZNUCJVQD-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 167.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?

The IUPAC name of 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine (CID 162054133) is 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine.

What is the SMILES notation for 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?

The canonical SMILES for 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine is CNc1nc(Cl)ncc1C(F)(F)F.CNc1nc(Nc2cc3c(cc2Cl)n(C)c(=O)n3C)ncc1C(F)(F)F.Cn1c(=O)n(C)c2cc(Cl)c(N)cc21.

What is the InChIKey of 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?

The InChIKey is YYYHCNZNUCJVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N6O.C9H10ClN3O.C6H5ClF3N3/c1-20-12-7(15(17,18)19)6-21-13(23-12)22-9-5-11-10(4-8(9)16)24(2)14(26)25(11)3;1-12-7-3-5(10)6(11)4-8(7)13(2)9(12)14;1-11-4-3(6(8,9)10)2-12-5(7)13-4/h4-6H,1-3H3,(H2,20,21,22,23);3-4H,11H2,1-2H3;2H,1H3,(H,11,12,13).

What are the key properties of 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine?

5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 809.99 g/mol, XLogP of 6.43, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 162054133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).