N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide

C19H15ClN4O3 — CID 109282628

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C19H15ClN4O3/c20-13-2-1-3-14(7-13)24-18-10-21-15(9-22-18)19(25)23-8-12-4-5-16-17(6-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,22,24)(H,23,25)
InChIKeyAKVVTXDOHPAHRR-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.53
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide (PubChem CID 109282628) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide
PubChem CID109282628
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cnc(Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C19H15ClN4O3/c20-13-2-1-3-14(7-13)24-18-10-21-15(9-22-18)19(25)23-8-12-4-5-16-17(6-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,22,24)(H,23,25)
InChIKeyAKVVTXDOHPAHRR-UHFFFAOYSA-N
XLogP3.53
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethoxyanilino)pyrazine-2-carboxamide
CID 109282638
N-[(4-chlorophenyl)methyl]-5-(3-fluoroanilino)pyrazine-2-carboxamide
CID 109282066
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
CID 109098063
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-yl)-5-[2-(3-chlorophenyl)ethylamino]pyrazine-2-carboxamide
CID 109289187
N-(1,3-benzodioxol-5-yl)-5-(4-chloroanilino)pyrazine-2-carboxamide
CID 109292906
5-(1,3-benzodioxol-5-ylamino)-N-[2-(3-methoxyphenyl)ethyl]pyrazine-2-carboxamide
CID 109284768
5-(1,3-benzodioxol-5-ylamino)-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
CID 109277249
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
5-(3,5-dichloroanilino)-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 109281654
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 109212459
5-(1,3-benzodioxol-5-ylmethylamino)-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282177

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide (CID 109282628) is N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cnc(Nc2cccc(Cl)c2)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide?
The InChIKey is AKVVTXDOHPAHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c20-13-2-1-3-14(7-13)24-18-10-21-15(9-22-18)19(25)23-8-12-4-5-16-17(6-12)27-11-26-16/h1-7,9-10H,8,11H2,(H,22,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide has a molecular weight of 382.81 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 109282628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).