N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine

C16H16F4N8 — CID 171131242

IUPACN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(NN=Cc3cnn(CC)c3F)n2)cn1
InChIInChI=1S/C16H16F4N8/c1-3-27-9-11(8-22-27)12-5-13(16(18,19)20)25-15(24-12)26-21-6-10-7-23-28(4-2)14(10)17/h5-9H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyIGQZNIYBWKAQRN-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.18
Rot. Bonds6

About N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine

N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171131242) has the molecular formula C16H16F4N8 and a molecular weight of 396.35 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171131242
Molecular FormulaC16H16F4N8
Molecular Weight396.35 g/mol
Exact Mass396.14
IUPAC NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1cc(-c2cc(C(F)(F)F)nc(NN=Cc3cnn(CC)c3F)n2)cn1
InChIInChI=1S/C16H16F4N8/c1-3-27-9-11(8-22-27)12-5-13(16(18,19)20)25-15(24-12)26-21-6-10-7-23-28(4-2)14(10)17/h5-9H,3-4H2,1-2H3,(H,24,25,26)
InChIKeyIGQZNIYBWKAQRN-UHFFFAOYSA-N
XLogP3.18
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.18
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 N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 171131242) is N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine is CCn1cc(-c2cc(C(F)(F)F)nc(NN=Cc3cnn(CC)c3F)n2)cn1.
What is the InChIKey of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IGQZNIYBWKAQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N8/c1-3-27-9-11(8-22-27)12-5-13(16(18,19)20)25-15(24-12)26-21-6-10-7-23-28(4-2)14(10)17/h5-9H,3-4H2,1-2H3,(H,24,25,26).
What are the key properties of N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 396.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-4-(1-ethylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171131242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).