4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine

C17H14N6O — CID 54493098

IUPAC4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine
SMILESNc1cc(-c2ccoc2)ccc1Nc1cc(-n2ccnc2)ncn1
InChIInChI=1S/C17H14N6O/c18-14-7-12(13-3-6-24-9-13)1-2-15(14)22-16-8-17(21-10-20-16)23-5-4-19-11-23/h1-11H,18H2,(H,20,21,22)
InChIKeyXXDUUZSARYCQQK-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.25
Rot. Bonds4

About 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine

4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine (PubChem CID 54493098) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine
PubChem CID54493098
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine
SMILESNc1cc(-c2ccoc2)ccc1Nc1cc(-n2ccnc2)ncn1
InChIInChI=1S/C17H14N6O/c18-14-7-12(13-3-6-24-9-13)1-2-15(14)22-16-8-17(21-10-20-16)23-5-4-19-11-23/h1-11H,18H2,(H,20,21,22)
InChIKeyXXDUUZSARYCQQK-UHFFFAOYSA-N
XLogP3.25
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine (CID 54493098) is 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine is Nc1cc(-c2ccoc2)ccc1Nc1cc(-n2ccnc2)ncn1.
What is the InChIKey of 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine?
The InChIKey is XXDUUZSARYCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c18-14-7-12(13-3-6-24-9-13)1-2-15(14)22-16-8-17(21-10-20-16)23-5-4-19-11-23/h1-11H,18H2,(H,20,21,22).
What are the key properties of 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine?
4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine has a molecular weight of 318.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-1-N-(6-imidazol-1-ylpyrimidin-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 54493098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).