4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid

C18H14N4O3 — CID 46833744

IUPAC4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2ccc(C(=O)O)cc2)nc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H14N4O3/c19-16-15(17(23)21-13-4-2-1-3-5-13)22-14(10-20-16)11-6-8-12(9-7-11)18(24)25/h1-10H,(H2,19,20)(H,21,23)(H,24,25)
InChIKeySWTCNUCLNADVQS-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.68
Rot. Bonds4

About 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid

4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid (PubChem CID 46833744) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid
PubChem CID46833744
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2ccc(C(=O)O)cc2)nc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H14N4O3/c19-16-15(17(23)21-13-4-2-1-3-5-13)22-14(10-20-16)11-6-8-12(9-7-11)18(24)25/h1-10H,(H2,19,20)(H,21,23)(H,24,25)
InChIKeySWTCNUCLNADVQS-UHFFFAOYSA-N
XLogP2.68
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid (CID 46833744) is 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid is Nc1ncc(-c2ccc(C(=O)O)cc2)nc1C(=O)Nc1ccccc1.
What is the InChIKey of 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
The InChIKey is SWTCNUCLNADVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-16-15(17(23)21-13-4-2-1-3-5-13)22-14(10-20-16)11-6-8-12(9-7-11)18(24)25/h1-10H,(H2,19,20)(H,21,23)(H,24,25).
What are the key properties of 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid?
4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid has a molecular weight of 334.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-(phenylcarbamoyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 46833744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).