5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid

C16H17N3O4 — CID 120685028

IUPAC5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCc1ccc(OC(C)CNC(=O)c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H17N3O4/c1-10-3-5-12(6-4-10)23-11(2)7-19-15(20)13-8-18-14(9-17-13)16(21)22/h3-6,8-9,11H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyBUYRTJUKBUAZOD-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.68
Rot. Bonds6

About 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid

5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685028) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685028
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCc1ccc(OC(C)CNC(=O)c2cnc(C(=O)O)cn2)cc1
InChIInChI=1S/C16H17N3O4/c1-10-3-5-12(6-4-10)23-11(2)7-19-15(20)13-8-18-14(9-17-13)16(21)22/h3-6,8-9,11H,7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyBUYRTJUKBUAZOD-UHFFFAOYSA-N
XLogP1.68
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3-methylphenoxy)propylamino]pyrazine-2-carboxylic acid
CID 122048078
5-[(4-hydroxy-2-methylpentyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685745
5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685110
2-ethyl-5-[2-(4-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821076
4-(4-methylphenoxy)pentanoic acid
CID 62214144
2-amino-N-[2-(4-methylphenoxy)propyl]-2-(4-methylphenyl)acetamide
CID 120667389
N-[(2R)-2-(3-bromophenoxy)propyl]pyrazine-2-carboxamide
CID 96568538
4-[2-(4-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672729
5-[(4-methylphenyl)methylamino]-N-(2-methylpropyl)pyrazine-2-carboxamide
CID 109272750
N-[2-(4-methylphenoxy)propyl]-4-(oxan-4-yl)-1,6-naphthyridine-2-carboxamide
CID 110225293
5-methylpyrazine-2-carboxylic acid;1,4-xylene
CID 174881923
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
CID 68731194

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid (CID 120685028) is 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid is Cc1ccc(OC(C)CNC(=O)c2cnc(C(=O)O)cn2)cc1.
What is the InChIKey of 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is BUYRTJUKBUAZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-3-5-12(6-4-10)23-11(2)7-19-15(20)13-8-18-14(9-17-13)16(21)22/h3-6,8-9,11H,7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid?
5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenoxy)propylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).