3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid

C12H17N3O3 — CID 63042240

IUPAC3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ccnc(NC2CCCC(C(=O)O)C2)c1=O
InChIInChI=1S/C12H17N3O3/c1-15-6-5-13-10(11(15)16)14-9-4-2-3-8(7-9)12(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)(H,17,18)
InChIKeyYWKJWOGFQURHCE-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.84
Rot. Bonds3

About 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid

3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63042240) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID63042240
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCn1ccnc(NC2CCCC(C(=O)O)C2)c1=O
InChIInChI=1S/C12H17N3O3/c1-15-6-5-13-10(11(15)16)14-9-4-2-3-8(7-9)12(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)(H,17,18)
InChIKeyYWKJWOGFQURHCE-UHFFFAOYSA-N
XLogP0.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid (CID 63042240) is 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid is Cn1ccnc(NC2CCCC(C(=O)O)C2)c1=O.
What is the InChIKey of 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is YWKJWOGFQURHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15-6-5-13-10(11(15)16)14-9-4-2-3-8(7-9)12(17)18/h5-6,8-9H,2-4,7H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid?
3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-oxopyrazin-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).