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

C18H25N7O2 — CID 177376684

IUPAC3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
SMILESCC(C)c1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2N(C)CCO)cc1
InChIInChI=1S/C18H25N7O2/c1-10(2)11-4-6-12(7-5-11)13-16(25(3)8-9-26)23-15(19)14(22-13)17(27)24-18(20)21/h4-7,10,26H,8-9H2,1-3H3,(H2,19,23)(H4,20,21,24,27)
InChIKeyQCGYAVWQLAEHPC-UHFFFAOYSA-N
MW371.45 g/mol
LogP0.69
Rot. Bonds6

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

3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide (PubChem CID 177376684) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
PubChem CID177376684
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide
SMILESCC(C)c1ccc(-c2nc(C(=O)N=C(N)N)c(N)nc2N(C)CCO)cc1
InChIInChI=1S/C18H25N7O2/c1-10(2)11-4-6-12(7-5-11)13-16(25(3)8-9-26)23-15(19)14(22-13)17(27)24-18(20)21/h4-7,10,26H,8-9H2,1-3H3,(H2,19,23)(H4,20,21,24,27)
InChIKeyQCGYAVWQLAEHPC-UHFFFAOYSA-N
XLogP0.69
TPSA156.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-propan-2-ylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide (CID 177376684) is 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide is CC(C)c1ccc(-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-propan-2-ylphenyl)pyrazine-2-carboxamide?
The InChIKey is QCGYAVWQLAEHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-10(2)11-4-6-12(7-5-11)13-16(25(3)8-9-26)23-15(19)14(22-13)17(27)24-18(20)21/h4-7,10,26H,8-9H2,1-3H3,(H2,19,23)(H4,20,21,24,27).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-[2-hydroxyethyl(methyl)amino]-6-(4-propan-2-ylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 177376684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).