methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate

C16H19N3O2 — CID 66456714

IUPACmethyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(NC(C)CCc2ccccc2)n1
InChIInChI=1S/C16H19N3O2/c1-12(8-9-13-6-4-3-5-7-13)18-15-11-17-10-14(19-15)16(20)21-2/h3-7,10-12H,8-9H2,1-2H3,(H,18,19)
InChIKeyXKZCIJQCYMARNI-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.70
Rot. Bonds6

About methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate

methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate (PubChem CID 66456714) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate
PubChem CID66456714
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(NC(C)CCc2ccccc2)n1
InChIInChI=1S/C16H19N3O2/c1-12(8-9-13-6-4-3-5-7-13)18-15-11-17-10-14(19-15)16(20)21-2/h3-7,10-12H,8-9H2,1-2H3,(H,18,19)
InChIKeyXKZCIJQCYMARNI-UHFFFAOYSA-N
XLogP2.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(4-methylhexan-2-ylamino)pyrazine-2-carboxylate
CID 66456931
2-[(6-methoxycarbonylpyrazin-2-yl)amino]pentanoic acid
CID 66454589
6-[4-(furan-2-yl)butan-2-ylamino]pyrazine-2-carboxylic acid
CID 66449084
methyl 6-(3,3-dimethylbutan-2-ylamino)pyrazine-2-carboxylate
CID 104828596
N-(4-phenylbutan-2-yl)quinoxalin-2-amine
CID 60716412
methyl 6-(2-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66456102
methyl 6-[2-(2-methylphenyl)ethylamino]pyrazine-2-carboxylate
CID 79749113
methyl 6-(1-methoxypentan-2-ylamino)pyrazine-2-carboxylate
CID 66458303
methyl 6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyrazine-2-carboxylate
CID 106350395
methyl 6-[(2-methyl-2-phenylpropyl)amino]pyrazine-2-carboxylate
CID 66455911
methyl 6-[2-(4-chlorophenyl)ethylamino]pyrazine-2-carboxylate
CID 66458088
methyl 6-[2-(2-fluorophenyl)ethylamino]pyrazine-2-carboxylate
CID 66457279

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate (CID 66456714) is methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate is COC(=O)c1cncc(NC(C)CCc2ccccc2)n1.
What is the InChIKey of methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate?
The InChIKey is XKZCIJQCYMARNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(8-9-13-6-4-3-5-7-13)18-15-11-17-10-14(19-15)16(20)21-2/h3-7,10-12H,8-9H2,1-2H3,(H,18,19).
What are the key properties of methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate?
methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate is sourced from PubChem (CID 66456714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).