2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine

C33H29Cl3F6N12O4 — CID 158224424

About 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine

2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine (PubChem CID 158224424) has the molecular formula C33H29Cl3F6N12O4 and a molecular weight of 878.02 g/mol. Its IUPAC name is 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
• PubChem CID: 158224424
• Molecular Formula: C33H29Cl3F6N12O4
• Molecular Weight: 878.02 g/mol
• Exact Mass: 876.14
• IUPAC Name: 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
• SMILES: C.Cn1cc(C(F)(F)F)nc1-c1ccc(CN)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl
• InChI: InChI=1S/C16H12ClF3N6O2.C12H12F3N3.C4HCl2N3O2.CH4/c1-25-8-12(16(18,19)20)23-14(25)10-4-2-9(3-5-10)6-21-13-11(26(27)28)7-22-15(17)24-13;1-18-7-10(12(13,14)15)17-11(18)9-4-2-8(6-16)3-5-9;5-3-2(9(10)11)1-7-4(6)8-3;/h2-5,7-8H,6H2,1H3,(H,21,22,24);2-5,7H,6,16H2,1H3;1H;1H4
• InChIKey: GDPZTGJVUCZWTN-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 211.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.02
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?

The IUPAC name of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine (CID 158224424) is 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine.

What is the SMILES notation for 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?

The canonical SMILES for 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine is C.Cn1cc(C(F)(F)F)nc1-c1ccc(CN)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl.

What is the InChIKey of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?

The InChIKey is GDPZTGJVUCZWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O2.C12H12F3N3.C4HCl2N3O2.CH4/c1-25-8-12(16(18,19)20)23-14(25)10-4-2-9(3-5-10)6-21-13-11(26(27)28)7-22-15(17)24-13;1-18-7-10(12(13,14)15)17-11(18)9-4-2-8(6-16)3-5-9;5-3-2(9(10)11)1-7-4(6)8-3;/h2-5,7-8H,6H2,1H3,(H,21,22,24);2-5,7H,6,16H2,1H3;1H;1H4.

What are the key properties of 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine?

2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine has a molecular weight of 878.02 g/mol, XLogP of 8.96, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 158224424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).