2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol

C17H15ClF3N5O2 — CID 170095051

IUPAC2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol
SMILESCOc1cc(CNc2nc(Cl)ncc2O)ccc1-c1nc(C(F)(F)F)cn1C
InChIInChI=1S/C17H15ClF3N5O2/c1-26-8-13(17(19,20)21)24-15(26)10-4-3-9(5-12(10)28-2)6-22-14-11(27)7-23-16(18)25-14/h3-5,7-8,27H,6H2,1-2H3,(H,22,23,25)
InChIKeyKHCIFZZQMIMVOQ-UHFFFAOYSA-N
MW413.79 g/mol
LogP3.88
Rot. Bonds5

About 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol

2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol (PubChem CID 170095051) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol.

Molecular Properties

Compound Name2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol
PubChem CID170095051
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Name2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol
SMILESCOc1cc(CNc2nc(Cl)ncc2O)ccc1-c1nc(C(F)(F)F)cn1C
InChIInChI=1S/C17H15ClF3N5O2/c1-26-8-13(17(19,20)21)24-15(26)10-4-3-9(5-12(10)28-2)6-22-14-11(27)7-23-16(18)25-14/h3-5,7-8,27H,6H2,1-2H3,(H,22,23,25)
InChIKeyKHCIFZZQMIMVOQ-UHFFFAOYSA-N
XLogP3.88
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol?
The IUPAC name of 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol (CID 170095051) is 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol.
What is the SMILES notation for 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol?
The canonical SMILES for 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol is COc1cc(CNc2nc(Cl)ncc2O)ccc1-c1nc(C(F)(F)F)cn1C.
What is the InChIKey of 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol?
The InChIKey is KHCIFZZQMIMVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-26-8-13(17(19,20)21)24-15(26)10-4-3-9(5-12(10)28-2)6-22-14-11(27)7-23-16(18)25-14/h3-5,7-8,27H,6H2,1-2H3,(H,22,23,25).
What are the key properties of 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol?
2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol has a molecular weight of 413.79 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol is sourced from PubChem (CID 170095051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).