3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

C20H20FN9 — CID 174035471

IUPAC3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2cc(C)n(C)n2)=NN)n1
InChIInChI=1S/C20H20FN9/c1-11-7-14(29-30(11)3)9-25-10-16(28-24)18-17(21)19(23)27-20(26-18)15-6-4-5-13(8-22)12(15)2/h4-7,10H,9,24H2,1-3H3,(H2,23,26,27)/b25-10+,28-16?
InChIKeyIRALNIIMPBKDIE-LPOAOPSHSA-N
MW405.44 g/mol
LogP2.02
Rot. Bonds5

About 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 174035471) has the molecular formula C20H20FN9 and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID174035471
Molecular FormulaC20H20FN9
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2cc(C)n(C)n2)=NN)n1
InChIInChI=1S/C20H20FN9/c1-11-7-14(29-30(11)3)9-25-10-16(28-24)18-17(21)19(23)27-20(26-18)15-6-4-5-13(8-22)12(15)2/h4-7,10H,9,24H2,1-3H3,(H2,23,26,27)/b25-10+,28-16?
InChIKeyIRALNIIMPBKDIE-LPOAOPSHSA-N
XLogP2.02
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile (CID 174035471) is 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(C(/C=N/Cc2cc(C)n(C)n2)=NN)n1.
What is the InChIKey of 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is IRALNIIMPBKDIE-LPOAOPSHSA-N. The full InChI is InChI=1S/C20H20FN9/c1-11-7-14(29-30(11)3)9-25-10-16(28-24)18-17(21)19(23)27-20(26-18)15-6-4-5-13(8-22)12(15)2/h4-7,10H,9,24H2,1-3H3,(H2,23,26,27)/b25-10+,28-16?.
What are the key properties of 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 405.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[2-[(1,5-dimethylpyrazol-3-yl)methylimino]ethanehydrazonoyl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 174035471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).