5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide

C16H14N8 — CID 24752324

IUPAC5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncc(-c2ccc(-c3cnc(/C(N)=N/[H])nc3)cc2)cn1
InChIInChI=1S/C16H14N8/c17-13(18)15-21-5-11(6-22-15)9-1-2-10(4-3-9)12-7-23-16(14(19)20)24-8-12/h1-8H,(H3,17,18)(H3,19,20)
InChIKeyJWRXKQQTVKGYHG-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.17
Rot. Bonds4

About 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide

5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide (PubChem CID 24752324) has the molecular formula C16H14N8 and a molecular weight of 318.34 g/mol. Its IUPAC name is 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide.

Molecular Properties

Compound Name5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide
PubChem CID24752324
Molecular FormulaC16H14N8
Molecular Weight318.34 g/mol
Exact Mass318.13
IUPAC Name5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncc(-c2ccc(-c3cnc(/C(N)=N/[H])nc3)cc2)cn1
InChIInChI=1S/C16H14N8/c17-13(18)15-21-5-11(6-22-15)9-1-2-10(4-3-9)12-7-23-16(14(19)20)24-8-12/h1-8H,(H3,17,18)(H3,19,20)
InChIKeyJWRXKQQTVKGYHG-UHFFFAOYSA-N
XLogP1.17
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide?
The IUPAC name of 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide (CID 24752324) is 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide.
What is the SMILES notation for 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide?
The canonical SMILES for 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide is [H]/N=C(\N)c1ncc(-c2ccc(-c3cnc(/C(N)=N/[H])nc3)cc2)cn1.
What is the InChIKey of 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide?
The InChIKey is JWRXKQQTVKGYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8/c17-13(18)15-21-5-11(6-22-15)9-1-2-10(4-3-9)12-7-23-16(14(19)20)24-8-12/h1-8H,(H3,17,18)(H3,19,20).
What are the key properties of 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide?
5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide has a molecular weight of 318.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-carbamimidoylpyrimidin-5-yl)phenyl]pyrimidine-2-carboximidamide is sourced from PubChem (CID 24752324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).