4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide

C12H12N6 — CID 11776427

IUPAC4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccnc(/C(N)=N/[H])n2)c1
InChIInChI=1S/C12H12N6/c13-10(14)8-3-1-2-7(6-8)9-4-5-17-12(18-9)11(15)16/h1-6H,(H3,13,14)(H3,15,16)
InChIKeyBGDLTUWGRGDBIB-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.71
Rot. Bonds3

About 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide

4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide (PubChem CID 11776427) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide.

Molecular Properties

Compound Name4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide
PubChem CID11776427
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2ccnc(/C(N)=N/[H])n2)c1
InChIInChI=1S/C12H12N6/c13-10(14)8-3-1-2-7(6-8)9-4-5-17-12(18-9)11(15)16/h1-6H,(H3,13,14)(H3,15,16)
InChIKeyBGDLTUWGRGDBIB-UHFFFAOYSA-N
XLogP0.71
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide?
The IUPAC name of 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide (CID 11776427) is 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide.
What is the SMILES notation for 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide?
The canonical SMILES for 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide is [H]/N=C(\N)c1cccc(-c2ccnc(/C(N)=N/[H])n2)c1.
What is the InChIKey of 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide?
The InChIKey is BGDLTUWGRGDBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c13-10(14)8-3-1-2-7(6-8)9-4-5-17-12(18-9)11(15)16/h1-6H,(H3,13,14)(H3,15,16).
What are the key properties of 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide?
4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide has a molecular weight of 240.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbamimidoylphenyl)pyrimidine-2-carboximidamide is sourced from PubChem (CID 11776427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).