2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine

C17H14ClF3IN5O — CID 170093611

About 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine

2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine (PubChem CID 170093611) has the molecular formula C17H14ClF3IN5O and a molecular weight of 523.68 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 170093611
• Molecular Formula: C17H14ClF3IN5O
• Molecular Weight: 523.68 g/mol
• Exact Mass: 522.99
• IUPAC Name: 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
• SMILES: COc1cc(CNc2nc(Cl)ncc2I)ccc1-c1nc(C(F)(F)F)cn1C
• InChI: InChI=1S/C17H14ClF3IN5O/c1-27-8-13(17(19,20)21)25-15(27)10-4-3-9(5-12(10)28-2)6-23-14-11(22)7-24-16(18)26-14/h3-5,7-8H,6H2,1-2H3,(H,23,24,26)
• InChIKey: AOZFGVGJVGYVAV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 64.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine (CID 170093611) is 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine is COc1cc(CNc2nc(Cl)ncc2I)ccc1-c1nc(C(F)(F)F)cn1C.

What is the InChIKey of 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?

The InChIKey is AOZFGVGJVGYVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3IN5O/c1-27-8-13(17(19,20)21)25-15(27)10-4-3-9(5-12(10)28-2)6-23-14-11(22)7-24-16(18)26-14/h3-5,7-8H,6H2,1-2H3,(H,23,24,26).

What are the key properties of 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?

2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine has a molecular weight of 523.68 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 170093611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).