methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate

C16H18N4O3 — CID 109271104

IUPACmethyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCCCNc1cnc(C(=O)Nc2ccc(C(=O)OC)cc2)cn1
InChIInChI=1S/C16H18N4O3/c1-3-8-17-14-10-18-13(9-19-14)15(21)20-12-6-4-11(5-7-12)16(22)23-2/h4-7,9-10H,3,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHSQQEQNESNGHPO-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.34
Rot. Bonds6

About methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate

methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate (PubChem CID 109271104) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
PubChem CID109271104
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate
SMILESCCCNc1cnc(C(=O)Nc2ccc(C(=O)OC)cc2)cn1
InChIInChI=1S/C16H18N4O3/c1-3-8-17-14-10-18-13(9-19-14)15(21)20-12-6-4-11(5-7-12)16(22)23-2/h4-7,9-10H,3,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyHSQQEQNESNGHPO-UHFFFAOYSA-N
XLogP2.34
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(tert-butylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109287411
N-(4-cyanophenyl)-5-(propylamino)pyrazine-2-carboxamide
CID 109271147
N-(6-methyl-3-pyridinyl)-5-(propylamino)pyrazine-2-carboxamide
CID 107376409
methyl 4-[[5-(pyridin-2-ylmethylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109283169
N-(4-acetylphenyl)-5-(pentylamino)pyrazine-2-carboxamide
CID 109288177
methyl 4-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195883
N-(4-ethylphenyl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
CID 109276292
5-(propylamino)-N-(1H-pyrazol-4-yl)pyrazine-2-carboxamide
CID 107374526
methyl 4-[[5-(2-ethylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109291565
methyl 4-[[5-(4-methoxyanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109293630
methyl 4-[[2-phenyl-6-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 112851328
N-(5-chloro-2-pyridinyl)-5-(propylamino)pyrazine-2-carboxamide
CID 107374336

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate (CID 109271104) is methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate is CCCNc1cnc(C(=O)Nc2ccc(C(=O)OC)cc2)cn1.
What is the InChIKey of methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is HSQQEQNESNGHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-8-17-14-10-18-13(9-19-14)15(21)20-12-6-4-11(5-7-12)16(22)23-2/h4-7,9-10H,3,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate?
methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 314.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(propylamino)pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109271104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).