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

C18H14F6N6O — CID 110211075

IUPAC4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1
InChIInChI=1S/C18H14F6N6O/c1-31-13-4-2-3-11(7-13)14-8-15(18(22,23)24)27-16(26-14)28-25-9-12-5-6-30(29-12)10-17(19,20)21/h2-9H,10H2,1H3,(H,26,27,28)/b25-9+
InChIKeyMDYVUGGOTOSCQL-YCPBAFNGSA-N
MW444.34 g/mol
LogP4.38
Rot. Bonds6

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

4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 110211075) has the molecular formula C18H14F6N6O and a molecular weight of 444.34 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID110211075
Molecular FormulaC18H14F6N6O
Molecular Weight444.34 g/mol
Exact Mass444.11
IUPAC Name4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1
InChIInChI=1S/C18H14F6N6O/c1-31-13-4-2-3-11(7-13)14-8-15(18(22,23)24)27-16(26-14)28-25-9-12-5-6-30(29-12)10-17(19,20)21/h2-9H,10H2,1H3,(H,26,27,28)/b25-9+
InChIKeyMDYVUGGOTOSCQL-YCPBAFNGSA-N
XLogP4.38
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 110211075) is 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is COc1cccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MDYVUGGOTOSCQL-YCPBAFNGSA-N. The full InChI is InChI=1S/C18H14F6N6O/c1-31-13-4-2-3-11(7-13)14-8-15(18(22,23)24)27-16(26-14)28-25-9-12-5-6-30(29-12)10-17(19,20)21/h2-9H,10H2,1H3,(H,26,27,28)/b25-9+.
What are the key properties of 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 444.34 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 110211075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).