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

C16H11BrClF4N5 — CID 165400933

IUPAC5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2Br)cc1F
InChIInChI=1S/C16H11BrClF4N5/c1-27-7-12(16(20,21)22)25-14(27)9-3-2-8(4-11(9)19)5-23-13-10(17)6-24-15(18)26-13/h2-4,6-7H,5H2,1H3,(H,23,24,26)
InChIKeyQHNDVCRBGBNUNP-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.06
Rot. Bonds4

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

5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine (PubChem CID 165400933) has the molecular formula C16H11BrClF4N5 and a molecular weight of 464.65 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
PubChem CID165400933
Molecular FormulaC16H11BrClF4N5
Molecular Weight464.65 g/mol
Exact Mass462.98
IUPAC Name5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2Br)cc1F
InChIInChI=1S/C16H11BrClF4N5/c1-27-7-12(16(20,21)22)25-14(27)9-3-2-8(4-11(9)19)5-23-13-10(17)6-24-15(18)26-13/h2-4,6-7H,5H2,1H3,(H,23,24,26)
InChIKeyQHNDVCRBGBNUNP-UHFFFAOYSA-N
XLogP5.06
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-iodo-N-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 170093611
2-chloro-4-[[3-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol
CID 170095051
5-bromo-2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79072897
2-(4-bromo-2-fluorophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 168800104
2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 170095250
2-chloro-4-[[2-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidin-5-ol
CID 170095142
5-chloro-7-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]-[1,3]thiazolo[5,4-d]pyrimidine
CID 172584718
2-chloro-5-methoxy-N-[[2-methoxy-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine
CID 175444723
[[(2-chloro-5-nitropyrimidin-4-yl)-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]amino]-methylamino] 2,2-dimethylpropanoate
CID 170650167
[6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane
CID 172584400
[3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 106197115
[2,5-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanol
CID 172586154

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine (CID 165400933) is 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine is Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)ncc2Br)cc1F.
What is the InChIKey of 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The InChIKey is QHNDVCRBGBNUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF4N5/c1-27-7-12(16(20,21)22)25-14(27)9-3-2-8(4-11(9)19)5-23-13-10(17)6-24-15(18)26-13/h2-4,6-7H,5H2,1H3,(H,23,24,26).
What are the key properties of 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine has a molecular weight of 464.65 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 165400933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).