N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine

C17H15ClF3N5 — CID 166627890

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H15ClF3N5/c1-9-7-15(24-16(22-9)26-11(3)6-10(2)25-26)23-12-4-5-13(14(18)8-12)17(19,20)21/h4-8H,1-3H3,(H,22,23,24)
InChIKeyNCTVTJSVXURAKH-UHFFFAOYSA-N
MW381.79 g/mol
LogP5.00
Rot. Bonds3

About N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine

N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine (PubChem CID 166627890) has the molecular formula C17H15ClF3N5 and a molecular weight of 381.79 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
PubChem CID166627890
Molecular FormulaC17H15ClF3N5
Molecular Weight381.79 g/mol
Exact Mass381.10
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C17H15ClF3N5/c1-9-7-15(24-16(22-9)26-11(3)6-10(2)25-26)23-12-4-5-13(14(18)8-12)17(19,20)21/h4-8H,1-3H3,(H,22,23,24)
InChIKeyNCTVTJSVXURAKH-UHFFFAOYSA-N
XLogP5.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine (CID 166627890) is N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine is Cc1cc(Nc2ccc(C(F)(F)F)c(Cl)c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine?
The InChIKey is NCTVTJSVXURAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5/c1-9-7-15(24-16(22-9)26-11(3)6-10(2)25-26)23-12-4-5-13(14(18)8-12)17(19,20)21/h4-8H,1-3H3,(H,22,23,24).
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine?
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine has a molecular weight of 381.79 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 166627890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).