5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride

C17H17ClN6O2 — CID 90644236

IUPAC5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCc1ccnc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.Cl
InChIInChI=1S/C17H16N6O2.ClH/c1-10-6-7-20-15(8-10)22-16(24)13-9-14(25-23-13)11-2-4-12(5-3-11)21-17(18)19;/h2-9H,1H3,(H4,18,19,21)(H,20,22,24);1H
InChIKeyKMKKCHMYIHZSQT-UHFFFAOYSA-N
MW372.82 g/mol
LogP2.62
Rot. Bonds4

About 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride

5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 90644236) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID90644236
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCc1ccnc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.Cl
InChIInChI=1S/C17H16N6O2.ClH/c1-10-6-7-20-15(8-10)22-16(24)13-9-14(25-23-13)11-2-4-12(5-3-11)21-17(18)19;/h2-9H,1H3,(H4,18,19,21)(H,20,22,24);1H
InChIKeyKMKKCHMYIHZSQT-UHFFFAOYSA-N
XLogP2.62
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 52.62
H-Bond Donors ≤ 53
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 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride (CID 90644236) is 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride is Cc1ccnc(NC(=O)c2cc(-c3ccc(N=C(N)N)cc3)on2)c1.Cl.
What is the InChIKey of 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is KMKKCHMYIHZSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2.ClH/c1-10-6-7-20-15(8-10)22-16(24)13-9-14(25-23-13)11-2-4-12(5-3-11)21-17(18)19;/h2-9H,1H3,(H4,18,19,21)(H,20,22,24);1H.
What are the key properties of 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride?
5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 372.82 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diaminomethylideneamino)phenyl]-N-(4-methyl-2-pyridinyl)-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 90644236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).