3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide

C16H21N7O3 — CID 177376681

IUPAC3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2N(C)CCO)cc1
InChIInChI=1S/C16H21N7O3/c1-23(7-8-24)14-11(9-3-5-10(26-2)6-4-9)20-12(13(17)21-14)15(25)22-16(18)19/h3-6,24H,7-8H2,1-2H3,(H2,17,21)(H4,18,19,22,25)
InChIKeyVSKRRUMPCBCUPX-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.42
Rot. Bonds6

About 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide

3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide (PubChem CID 177376681) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
PubChem CID177376681
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2N(C)CCO)cc1
InChIInChI=1S/C16H21N7O3/c1-23(7-8-24)14-11(9-3-5-10(26-2)6-4-9)20-12(13(17)21-14)15(25)22-16(18)19/h3-6,24H,7-8H2,1-2H3,(H2,17,21)(H4,18,19,22,25)
InChIKeyVSKRRUMPCBCUPX-UHFFFAOYSA-N
XLogP-0.42
TPSA165.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide (CID 177376681) is 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide is COc1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2N(C)CCO)cc1.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide?
The InChIKey is VSKRRUMPCBCUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-23(7-8-24)14-11(9-3-5-10(26-2)6-4-9)20-12(13(17)21-14)15(25)22-16(18)19/h3-6,24H,7-8H2,1-2H3,(H2,17,21)(H4,18,19,22,25).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide has a molecular weight of 359.39 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 177376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).