(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea

C15H17N7O — CID 167446892

IUPAC(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
SMILES[H]/N=C/c1cc(NC(=O)/N=C(\N)c2cccc(NC)n2)ccc1N
InChIInChI=1S/C15H17N7O/c1-19-13-4-2-3-12(21-13)14(18)22-15(23)20-10-5-6-11(17)9(7-10)8-16/h2-8,16H,17H2,1H3,(H,19,21)(H3,18,20,22,23)/b16-8+
InChIKeyCVQVSEYMGZSJCE-LZYBPNLTSA-N
MW311.35 g/mol
LogP1.64
Rot. Bonds4

About (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea

(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea (PubChem CID 167446892) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea.

Molecular Properties

Compound Name(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
PubChem CID167446892
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
SMILES[H]/N=C/c1cc(NC(=O)/N=C(\N)c2cccc(NC)n2)ccc1N
InChIInChI=1S/C15H17N7O/c1-19-13-4-2-3-12(21-13)14(18)22-15(23)20-10-5-6-11(17)9(7-10)8-16/h2-8,16H,17H2,1H3,(H,19,21)(H3,18,20,22,23)/b16-8+
InChIKeyCVQVSEYMGZSJCE-LZYBPNLTSA-N
XLogP1.64
TPSA142.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea?
The IUPAC name of (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea (CID 167446892) is (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea.
What is the SMILES notation for (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea?
The canonical SMILES for (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea is [H]/N=C/c1cc(NC(=O)/N=C(\N)c2cccc(NC)n2)ccc1N.
What is the InChIKey of (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea?
The InChIKey is CVQVSEYMGZSJCE-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N7O/c1-19-13-4-2-3-12(21-13)14(18)22-15(23)20-10-5-6-11(17)9(7-10)8-16/h2-8,16H,17H2,1H3,(H,19,21)(H3,18,20,22,23)/b16-8+.
What are the key properties of (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea?
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea has a molecular weight of 311.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea is sourced from PubChem (CID 167446892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).