methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate

C16H17ClN4O3 — CID 127266342

IUPACmethyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)NCc2cnc(Cl)cn2)cc1
InChIInChI=1S/C16H17ClN4O3/c1-24-15(22)7-4-11-2-5-12(6-3-11)21-16(23)20-9-13-8-19-14(17)10-18-13/h2-3,5-6,8,10H,4,7,9H2,1H3,(H2,20,21,23)
InChIKeyQLZYMWBNLTXRNS-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.56
Rot. Bonds6

About methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate

methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate (PubChem CID 127266342) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate
PubChem CID127266342
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Namemethyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)NCc2cnc(Cl)cn2)cc1
InChIInChI=1S/C16H17ClN4O3/c1-24-15(22)7-4-11-2-5-12(6-3-11)21-16(23)20-9-13-8-19-14(17)10-18-13/h2-3,5-6,8,10H,4,7,9H2,1H3,(H2,20,21,23)
InChIKeyQLZYMWBNLTXRNS-UHFFFAOYSA-N
XLogP2.56
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate with MolForge

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 62848325
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
CID 606437
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 141060915
4-[(6-chloro-3-pyridinyl)methylcarbamoylamino]-N-(2-methoxyphenyl)benzamide
CID 78893033
1-[(5-chloropyrazin-2-yl)methyl]-3-[(4-fluoro-2-methoxyphenyl)methyl]urea
CID 167924121
methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
CID 22362448
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]propanoate
CID 3810392
1-(4-methoxyphenyl)-3-[[4-(1,3-thiazol-2-yl)phenyl]methyl]urea
CID 54773947
N-(4-butylphenyl)-5-chloropyrazine-2-carboxamide
CID 103803190
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
ethyl 3-[4-(2,2,2-trifluoroethylcarbamoylamino)phenyl]propanoate
CID 75372926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate (CID 127266342) is methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)NCc2cnc(Cl)cn2)cc1.
What is the InChIKey of methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate?
The InChIKey is QLZYMWBNLTXRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-24-15(22)7-4-11-2-5-12(6-3-11)21-16(23)20-9-13-8-19-14(17)10-18-13/h2-3,5-6,8,10H,4,7,9H2,1H3,(H2,20,21,23).
What are the key properties of methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate?
methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate has a molecular weight of 348.79 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-chloropyrazin-2-yl)methylcarbamoylamino]phenyl]propanoate is sourced from PubChem (CID 127266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).