3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide

C15H16ClN7O — CID 127048713

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(NC2Cc3ccccc3C2)nc1N
InChIInChI=1S/C15H16ClN7O/c16-11-13(20-9-5-7-3-1-2-4-8(7)6-9)22-12(17)10(21-11)14(24)23-15(18)19/h1-4,9H,5-6H2,(H3,17,20,22)(H4,18,19,23,24)
InChIKeyLLDCXPFRWQCXEP-UHFFFAOYSA-N
MW345.79 g/mol
LogP0.71
Rot. Bonds3

About 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide

3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide (PubChem CID 127048713) has the molecular formula C15H16ClN7O and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide
PubChem CID127048713
Molecular FormulaC15H16ClN7O
Molecular Weight345.79 g/mol
Exact Mass345.11
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(Cl)c(NC2Cc3ccccc3C2)nc1N
InChIInChI=1S/C15H16ClN7O/c16-11-13(20-9-5-7-3-1-2-4-8(7)6-9)22-12(17)10(21-11)14(24)23-15(18)19/h1-4,9H,5-6H2,(H3,17,20,22)(H4,18,19,23,24)
InChIKeyLLDCXPFRWQCXEP-UHFFFAOYSA-N
XLogP0.71
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide (CID 127048713) is 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(Cl)c(NC2Cc3ccccc3C2)nc1N.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide?
The InChIKey is LLDCXPFRWQCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN7O/c16-11-13(20-9-5-7-3-1-2-4-8(7)6-9)22-12(17)10(21-11)14(24)23-15(18)19/h1-4,9H,5-6H2,(H3,17,20,22)(H4,18,19,23,24).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide?
3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-(2,3-dihydro-1H-inden-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 127048713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).