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

C17H12F4N4S — CID 124854341

IUPACN-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(N/N=C\c3ccc(F)s3)n2)cc1
InChIInChI=1S/C17H12F4N4S/c1-10-2-4-11(5-3-10)13-8-14(17(19,20)21)24-16(23-13)25-22-9-12-6-7-15(18)26-12/h2-9H,1H3,(H,23,24,25)/b22-9-
InChIKeyXBGBYVCBUOBEQT-AFPJDJCSSA-N
MW380.37 g/mol
LogP5.12
Rot. Bonds4

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

N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 124854341) has the molecular formula C17H12F4N4S and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID124854341
Molecular FormulaC17H12F4N4S
Molecular Weight380.37 g/mol
Exact Mass380.07
IUPAC NameN-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(N/N=C\c3ccc(F)s3)n2)cc1
InChIInChI=1S/C17H12F4N4S/c1-10-2-4-11(5-3-10)13-8-14(17(19,20)21)24-16(23-13)25-22-9-12-6-7-15(18)26-12/h2-9H,1H3,(H,23,24,25)/b22-9-
InChIKeyXBGBYVCBUOBEQT-AFPJDJCSSA-N
XLogP5.12
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.12
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 N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 124854341) is N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is Cc1ccc(-c2cc(C(F)(F)F)nc(N/N=C\c3ccc(F)s3)n2)cc1.
What is the InChIKey of N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XBGBYVCBUOBEQT-AFPJDJCSSA-N. The full InChI is InChI=1S/C17H12F4N4S/c1-10-2-4-11(5-3-10)13-8-14(17(19,20)21)24-16(23-13)25-22-9-12-6-7-15(18)26-12/h2-9H,1H3,(H,23,24,25)/b22-9-.
What are the key properties of N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 380.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 124854341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).