3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide

C20H22Cl2N4O2 — CID 145085848

IUPAC3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide
SMILESC/C=C\O/C(=C\C)c1nc(N)c(C(=O)NCc2c(C)cc(Cl)cc2Cl)nc1C
InChIInChI=1S/C20H22Cl2N4O2/c1-5-7-28-16(6-2)17-12(4)25-18(19(23)26-17)20(27)24-10-14-11(3)8-13(21)9-15(14)22/h5-9H,10H2,1-4H3,(H2,23,26)(H,24,27)/b7-5-,16-6-
InChIKeySUOMWAXCURAHRB-BFOCXLHBSA-N
MW421.33 g/mol
LogP4.82
Rot. Bonds6

About 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide

3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide (PubChem CID 145085848) has the molecular formula C20H22Cl2N4O2 and a molecular weight of 421.33 g/mol. Its IUPAC name is 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide
PubChem CID145085848
Molecular FormulaC20H22Cl2N4O2
Molecular Weight421.33 g/mol
Exact Mass420.11
IUPAC Name3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide
SMILESC/C=C\O/C(=C\C)c1nc(N)c(C(=O)NCc2c(C)cc(Cl)cc2Cl)nc1C
InChIInChI=1S/C20H22Cl2N4O2/c1-5-7-28-16(6-2)17-12(4)25-18(19(23)26-17)20(27)24-10-14-11(3)8-13(21)9-15(14)22/h5-9H,10H2,1-4H3,(H2,23,26)(H,24,27)/b7-5-,16-6-
InChIKeySUOMWAXCURAHRB-BFOCXLHBSA-N
XLogP4.82
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide (CID 145085848) is 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide is C/C=C\O/C(=C\C)c1nc(N)c(C(=O)NCc2c(C)cc(Cl)cc2Cl)nc1C.
What is the InChIKey of 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide?
The InChIKey is SUOMWAXCURAHRB-BFOCXLHBSA-N. The full InChI is InChI=1S/C20H22Cl2N4O2/c1-5-7-28-16(6-2)17-12(4)25-18(19(23)26-17)20(27)24-10-14-11(3)8-13(21)9-15(14)22/h5-9H,10H2,1-4H3,(H2,23,26)(H,24,27)/b7-5-,16-6-.
What are the key properties of 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide?
3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2,4-dichloro-6-methylphenyl)methyl]-6-methyl-5-[(Z)-1-[(Z)-prop-1-enoxy]prop-1-enyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145085848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).