5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine

C17H12F6N4 — CID 12056720

IUPAC5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H12F6N4/c1-10-8-24-15(11-2-4-12(5-3-11)16(18,19)20)25-13(10)9-27-7-6-14(26-27)17(21,22)23/h2-8H,9H2,1H3
InChIKeyKJIQXBNSMGJODC-UHFFFAOYSA-N
MW386.30 g/mol
LogP4.73
Rot. Bonds3

About 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine

5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine (PubChem CID 12056720) has the molecular formula C17H12F6N4 and a molecular weight of 386.30 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine
PubChem CID12056720
Molecular FormulaC17H12F6N4
Molecular Weight386.30 g/mol
Exact Mass386.10
IUPAC Name5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C17H12F6N4/c1-10-8-24-15(11-2-4-12(5-3-11)16(18,19)20)25-13(10)9-27-7-6-14(26-27)17(21,22)23/h2-8H,9H2,1H3
InChIKeyKJIQXBNSMGJODC-UHFFFAOYSA-N
XLogP4.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dimethyl-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-oxazole
CID 113229069
[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 18628527
3-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 175294530
trimethyl-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]silane
CID 103438540
1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 115593678
trifluoro-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]boranuide
CID 63702049
2-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine;hydrochloride
CID 121300182
N-methyl-1-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanamine
CID 62441950
7-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930273
4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 118903071
6-[(1-methylpyrazol-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24913375
N'-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]methanimidamide
CID 162571080

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine?
The IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine (CID 12056720) is 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine is Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine?
The InChIKey is KJIQXBNSMGJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N4/c1-10-8-24-15(11-2-4-12(5-3-11)16(18,19)20)25-13(10)9-27-7-6-14(26-27)17(21,22)23/h2-8H,9H2,1H3.
What are the key properties of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine?
5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine has a molecular weight of 386.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrimidine is sourced from PubChem (CID 12056720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).