methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate

C21H24ClN3O4 — CID 68567971

IUPACmethyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cnc(OCC2CC2)c(-c2cccc(Cl)c2)n1)C(C)C
InChIInChI=1S/C21H24ClN3O4/c1-12(2)17(21(27)28-3)25-19(26)16-10-23-20(29-11-13-7-8-13)18(24-16)14-5-4-6-15(22)9-14/h4-6,9-10,12-13,17H,7-8,11H2,1-3H3,(H,25,26)
InChIKeyQXCGVLSDWYEYBD-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.51
Rot. Bonds8

About methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate

methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 68567971) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
PubChem CID68567971
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Namemethyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cnc(OCC2CC2)c(-c2cccc(Cl)c2)n1)C(C)C
InChIInChI=1S/C21H24ClN3O4/c1-12(2)17(21(27)28-3)25-19(26)16-10-23-20(29-11-13-7-8-13)18(24-16)14-5-4-6-15(22)9-14/h4-6,9-10,12-13,17H,7-8,11H2,1-3H3,(H,25,26)
InChIKeyQXCGVLSDWYEYBD-UHFFFAOYSA-N
XLogP3.51
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate (CID 68567971) is methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cnc(OCC2CC2)c(-c2cccc(Cl)c2)n1)C(C)C.
What is the InChIKey of methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is QXCGVLSDWYEYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-12(2)17(21(27)28-3)25-19(26)16-10-23-20(29-11-13-7-8-13)18(24-16)14-5-4-6-15(22)9-14/h4-6,9-10,12-13,17H,7-8,11H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 417.89 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(3-chlorophenyl)-5-(cyclopropylmethoxy)pyrazine-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 68567971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).