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

C17H12F4N4OS — CID 124856131

IUPACN-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(N/N=C\c2ccc(F)s2)n1
InChIInChI=1S/C17H12F4N4OS/c1-26-13-5-3-2-4-11(13)12-8-14(17(19,20)21)24-16(23-12)25-22-9-10-6-7-15(18)27-10/h2-9H,1H3,(H,23,24,25)/b22-9-
InChIKeyZWQQACHKKTZDKF-AFPJDJCSSA-N
MW396.37 g/mol
LogP4.82
Rot. Bonds5

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

N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 124856131) has the molecular formula C17H12F4N4OS and a molecular weight of 396.37 g/mol. Its IUPAC name is N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID124856131
Molecular FormulaC17H12F4N4OS
Molecular Weight396.37 g/mol
Exact Mass396.07
IUPAC NameN-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(N/N=C\c2ccc(F)s2)n1
InChIInChI=1S/C17H12F4N4OS/c1-26-13-5-3-2-4-11(13)12-8-14(17(19,20)21)24-16(23-12)25-22-9-10-6-7-15(18)27-10/h2-9H,1H3,(H,23,24,25)/b22-9-
InChIKeyZWQQACHKKTZDKF-AFPJDJCSSA-N
XLogP4.82
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 124856131) is N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is COc1ccccc1-c1cc(C(F)(F)F)nc(N/N=C\c2ccc(F)s2)n1.
What is the InChIKey of N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZWQQACHKKTZDKF-AFPJDJCSSA-N. The full InChI is InChI=1S/C17H12F4N4OS/c1-26-13-5-3-2-4-11(13)12-8-14(17(19,20)21)24-16(23-12)25-22-9-10-6-7-15(18)27-10/h2-9H,1H3,(H,23,24,25)/b22-9-.
What are the key properties of N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 396.37 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 124856131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).