4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid

C14H21N3O4 — CID 115438670

IUPAC4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCn1ccnc(NCC2(C(=O)O)CCOCC2)c1=O
InChIInChI=1S/C14H21N3O4/c1-2-6-17-7-5-15-11(12(17)18)16-10-14(13(19)20)3-8-21-9-4-14/h5,7H,2-4,6,8-10H2,1H3,(H,15,16)(H,19,20)
InChIKeySHKRIFNDCZHXMQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.95
Rot. Bonds6

About 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438670) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438670
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCn1ccnc(NCC2(C(=O)O)CCOCC2)c1=O
InChIInChI=1S/C14H21N3O4/c1-2-6-17-7-5-15-11(12(17)18)16-10-14(13(19)20)3-8-21-9-4-14/h5,7H,2-4,6,8-10H2,1H3,(H,15,16)(H,19,20)
InChIKeySHKRIFNDCZHXMQ-UHFFFAOYSA-N
XLogP0.95
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
CID 115438721
3-[(1-methylcyclopentyl)methylamino]-1-propylpyrazin-2-one
CID 63830300
3-[(1,4-dimethylpiperidin-4-yl)methylamino]-1-propylpyrazin-2-one
CID 107164468
3-[(4-hydroxyoxan-4-yl)methylamino]-1-methylpyrazin-2-one
CID 79026561
3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid
CID 65226703
2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
CID 80539578
6-[(3-oxo-4-propylpyrazin-2-yl)amino]hexanoic acid
CID 62938901
4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanamide
CID 62940196
2-[(3-oxo-4-propylpyrazin-2-yl)amino]ethylurea
CID 83113430
1-[[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433312
3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283
3-[(2,3-dihydroxy-2-methylpropyl)amino]-1-propylpyrazin-2-one
CID 66168864

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid (CID 115438670) is 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid is CCCn1ccnc(NCC2(C(=O)O)CCOCC2)c1=O.
What is the InChIKey of 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is SHKRIFNDCZHXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-6-17-7-5-15-11(12(17)18)16-10-14(13(19)20)3-8-21-9-4-14/h5,7H,2-4,6,8-10H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).