4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine

C25H19N5O — CID 59372983

IUPAC4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine
SMILESC#CCOc1ccc2c(C)nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c2c1
InChIInChI=1S/C25H19N5O/c1-3-13-31-20-10-11-21-17(2)28-29-25(22(21)15-20)27-18-9-12-24-23(14-18)26-16-30(24)19-7-5-4-6-8-19/h1,4-12,14-16H,13H2,2H3,(H,27,29)
InChIKeyZHKAZLHRSGLQSF-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.03
Rot. Bonds5

About 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine

4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine (PubChem CID 59372983) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine
PubChem CID59372983
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine
SMILESC#CCOc1ccc2c(C)nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c2c1
InChIInChI=1S/C25H19N5O/c1-3-13-31-20-10-11-21-17(2)28-29-25(22(21)15-20)27-18-9-12-24-23(14-18)26-16-30(24)19-7-5-4-6-8-19/h1,4-12,14-16H,13H2,2H3,(H,27,29)
InChIKeyZHKAZLHRSGLQSF-UHFFFAOYSA-N
XLogP5.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine?
The IUPAC name of 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine (CID 59372983) is 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine.
What is the SMILES notation for 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine?
The canonical SMILES for 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine is C#CCOc1ccc2c(C)nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c2c1.
What is the InChIKey of 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine?
The InChIKey is ZHKAZLHRSGLQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O/c1-3-13-31-20-10-11-21-17(2)28-29-25(22(21)15-20)27-18-9-12-24-23(14-18)26-16-30(24)19-7-5-4-6-8-19/h1,4-12,14-16H,13H2,2H3,(H,27,29).
What are the key properties of 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine?
4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine has a molecular weight of 405.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1-phenylbenzimidazol-5-yl)-7-prop-2-ynoxyphthalazin-1-amine is sourced from PubChem (CID 59372983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).