4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

C16H14F6N8 — CID 119056186

IUPAC4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1
InChIInChI=1S/C16H14F6N8/c1-9-11(7-29(2)27-9)12-5-13(16(20,21)22)25-14(24-12)26-23-6-10-3-4-30(28-10)8-15(17,18)19/h3-7H,8H2,1-2H3,(H,24,25,26)/b23-6+
InChIKeySCZKYMNJDKIUQY-TXNBCWFRSA-N
MW432.33 g/mol
LogP3.41
Rot. Bonds5

About 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 119056186) has the molecular formula C16H14F6N8 and a molecular weight of 432.33 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID119056186
Molecular FormulaC16H14F6N8
Molecular Weight432.33 g/mol
Exact Mass432.12
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1
InChIInChI=1S/C16H14F6N8/c1-9-11(7-29(2)27-9)12-5-13(16(20,21)22)25-14(24-12)26-23-6-10-3-4-30(28-10)8-15(17,18)19/h3-7H,8H2,1-2H3,(H,24,25,26)/b23-6+
InChIKeySCZKYMNJDKIUQY-TXNBCWFRSA-N
XLogP3.41
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 119056186) is 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C)cc1-c1cc(C(F)(F)F)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SCZKYMNJDKIUQY-TXNBCWFRSA-N. The full InChI is InChI=1S/C16H14F6N8/c1-9-11(7-29(2)27-9)12-5-13(16(20,21)22)25-14(24-12)26-23-6-10-3-4-30(28-10)8-15(17,18)19/h3-7H,8H2,1-2H3,(H,24,25,26)/b23-6+.
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 432.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 119056186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).