methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate

C17H19ClN4O4 — CID 109276157

IUPACmethyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCOCCCNC(=O)c1cnc(Nc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C17H19ClN4O4/c1-25-7-3-6-19-16(23)14-9-21-15(10-20-14)22-13-8-11(17(24)26-2)4-5-12(13)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZSWVFDUBKBAZEW-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.43
Rot. Bonds8

About methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate

methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate (PubChem CID 109276157) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
PubChem CID109276157
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Namemethyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
SMILESCOCCCNC(=O)c1cnc(Nc2cc(C(=O)OC)ccc2Cl)cn1
InChIInChI=1S/C17H19ClN4O4/c1-25-7-3-6-19-16(23)14-9-21-15(10-20-14)22-13-8-11(17(24)26-2)4-5-12(13)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZSWVFDUBKBAZEW-UHFFFAOYSA-N
XLogP2.43
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109167103
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
5-(2-bromo-4-methylanilino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276172
methyl 4-chloro-3-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112912009
5-(4-bromoanilino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276134
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
methyl 4-chloro-3-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109289976
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109288066
methyl 4-chloro-3-[[5-(cyclopropylamino)pyrazine-2-carbonyl]amino]benzoate
CID 109271897
methyl 4-chloro-3-[[4-(propylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109165073

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate (CID 109276157) is methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate is COCCCNC(=O)c1cnc(Nc2cc(C(=O)OC)ccc2Cl)cn1.
What is the InChIKey of methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate?
The InChIKey is ZSWVFDUBKBAZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-25-7-3-6-19-16(23)14-9-21-15(10-20-14)22-13-8-11(17(24)26-2)4-5-12(13)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate?
methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate has a molecular weight of 378.82 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate is sourced from PubChem (CID 109276157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).