4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide

C18H16N6 — CID 11849619

IUPAC4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)nc2)cc1
InChIInChI=1S/C18H16N6/c19-16(20)12-3-1-11(2-4-12)15-9-23-18(24-10-15)14-7-5-13(6-8-14)17(21)22/h1-10H,(H3,19,20)(H3,21,22)
InChIKeyFCQIYONISVJQOH-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.38
Rot. Bonds4

About 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide

4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide (PubChem CID 11849619) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide
PubChem CID11849619
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)nc2)cc1
InChIInChI=1S/C18H16N6/c19-16(20)12-3-1-11(2-4-12)15-9-23-18(24-10-15)14-7-5-13(6-8-14)17(21)22/h1-10H,(H3,19,20)(H3,21,22)
InChIKeyFCQIYONISVJQOH-UHFFFAOYSA-N
XLogP2.38
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.38
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-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide?
The IUPAC name of 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide (CID 11849619) is 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide?
The canonical SMILES for 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)nc2)cc1.
What is the InChIKey of 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide?
The InChIKey is FCQIYONISVJQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c19-16(20)12-3-1-11(2-4-12)15-9-23-18(24-10-15)14-7-5-13(6-8-14)17(21)22/h1-10H,(H3,19,20)(H3,21,22).
What are the key properties of 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide?
4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide has a molecular weight of 316.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamimidoylphenyl)pyrimidin-5-yl]benzenecarboximidamide is sourced from PubChem (CID 11849619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).