N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine

C15H13FN6 — CID 5332841

IUPACN-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cnn(-c2cc(N/N=C/c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C15H13FN6/c1-11-7-20-22(9-11)15-6-14(17-10-18-15)21-19-8-12-3-2-4-13(16)5-12/h2-10H,1H3,(H,17,18,21)/b19-8+
InChIKeyVWLPOCUOHYVJMV-UFWORHAWSA-N
MW296.31 g/mol
LogP2.56
Rot. Bonds4

About N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine

N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 5332841) has the molecular formula C15H13FN6 and a molecular weight of 296.31 g/mol. Its IUPAC name is N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID5332841
Molecular FormulaC15H13FN6
Molecular Weight296.31 g/mol
Exact Mass296.12
IUPAC NameN-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cnn(-c2cc(N/N=C/c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C15H13FN6/c1-11-7-20-22(9-11)15-6-14(17-10-18-15)21-19-8-12-3-2-4-13(16)5-12/h2-10H,1H3,(H,17,18,21)/b19-8+
InChIKeyVWLPOCUOHYVJMV-UFWORHAWSA-N
XLogP2.56
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.56
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-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine (CID 5332841) is N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine is Cc1cnn(-c2cc(N/N=C/c3cccc(F)c3)ncn2)c1.
What is the InChIKey of N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is VWLPOCUOHYVJMV-UFWORHAWSA-N. The full InChI is InChI=1S/C15H13FN6/c1-11-7-20-22(9-11)15-6-14(17-10-18-15)21-19-8-12-3-2-4-13(16)5-12/h2-10H,1H3,(H,17,18,21)/b19-8+.
What are the key properties of N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine?
N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 296.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-fluorophenyl)methylideneamino]-6-(4-methylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 5332841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).