4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

C13H10F4N4S — CID 100612869

IUPAC4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(/C=N\Nc2nc(C3CC3)cc(C(F)(F)F)n2)s1
InChIInChI=1S/C13H10F4N4S/c14-11-4-3-8(22-11)6-18-21-12-19-9(7-1-2-7)5-10(20-12)13(15,16)17/h3-7H,1-2H2,(H,19,20,21)/b18-6-
InChIKeyUSKZCRUFGHHQRD-FXBPXSCXSA-N
MW330.31 g/mol
LogP4.02
Rot. Bonds4

About 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 100612869) has the molecular formula C13H10F4N4S and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID100612869
Molecular FormulaC13H10F4N4S
Molecular Weight330.31 g/mol
Exact Mass330.06
IUPAC Name4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1ccc(/C=N\Nc2nc(C3CC3)cc(C(F)(F)F)n2)s1
InChIInChI=1S/C13H10F4N4S/c14-11-4-3-8(22-11)6-18-21-12-19-9(7-1-2-7)5-10(20-12)13(15,16)17/h3-7H,1-2H2,(H,19,20,21)/b18-6-
InChIKeyUSKZCRUFGHHQRD-FXBPXSCXSA-N
XLogP4.02
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 100612869) is 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is Fc1ccc(/C=N\Nc2nc(C3CC3)cc(C(F)(F)F)n2)s1.
What is the InChIKey of 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is USKZCRUFGHHQRD-FXBPXSCXSA-N. The full InChI is InChI=1S/C13H10F4N4S/c14-11-4-3-8(22-11)6-18-21-12-19-9(7-1-2-7)5-10(20-12)13(15,16)17/h3-7H,1-2H2,(H,19,20,21)/b18-6-.
What are the key properties of 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 330.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 100612869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).