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

C17H14ClF3IN5O — CID 170093611

IUPAC2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCOc1cc(CNc2nc(Cl)ncc2I)ccc1-c1nc(C(F)(F)F)cn1C
InChIInChI=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)
InChIKeyAOZFGVGJVGYVAV-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.77
Rot. Bonds5

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 Name2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
PubChem CID170093611
Molecular FormulaC17H14ClF3IN5O
Molecular Weight523.68 g/mol
Exact Mass522.99
IUPAC Name2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCOc1cc(CNc2nc(Cl)ncc2I)ccc1-c1nc(C(F)(F)F)cn1C
InChIInChI=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)
InChIKeyAOZFGVGJVGYVAV-UHFFFAOYSA-N
XLogP4.77
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).