(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal

C24H34N8O2 — CID 167446972

IUPAC(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal
SMILESCCCC.[H]/N=C/C(C=O)=C\C.[H]/N=C/c1cc(NC(=O)/N=C(\N)c2cccc(NC)n2)ccc1N
InChIInChI=1S/C15H17N7O.C5H7NO.C4H10/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;1-2-5(3-6)4-7;1-3-4-2/h2-8,16H,17H2,1H3,(H,19,21)(H3,18,20,22,23);2-4,6H,1H3;3-4H2,1-2H3/b16-8+;5-2+,6-3+;
InChIKeyWNCPIENWGGXGFZ-CXOPSASCSA-N
MW466.59 g/mol
LogP4.23
Rot. Bonds7

About (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal

(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal (PubChem CID 167446972) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal.

Molecular Properties

Compound Name(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal
PubChem CID167446972
Molecular FormulaC24H34N8O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Name(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal
SMILESCCCC.[H]/N=C/C(C=O)=C\C.[H]/N=C/c1cc(NC(=O)/N=C(\N)c2cccc(NC)n2)ccc1N
InChIInChI=1S/C15H17N7O.C5H7NO.C4H10/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;1-2-5(3-6)4-7;1-3-4-2/h2-8,16H,17H2,1H3,(H,19,21)(H3,18,20,22,23);2-4,6H,1H3;3-4H2,1-2H3/b16-8+;5-2+,6-3+;
InChIKeyWNCPIENWGGXGFZ-CXOPSASCSA-N
XLogP4.23
TPSA183.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;butane;(E)-2-methanimidoylbut-2-enal?
The IUPAC name of (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal (CID 167446972) is (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal.
What is the SMILES notation for (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal?
The canonical SMILES for (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal is CCCC.[H]/N=C/C(C=O)=C\C.[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;butane;(E)-2-methanimidoylbut-2-enal?
The InChIKey is WNCPIENWGGXGFZ-CXOPSASCSA-N. The full InChI is InChI=1S/C15H17N7O.C5H7NO.C4H10/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;1-2-5(3-6)4-7;1-3-4-2/h2-8,16H,17H2,1H3,(H,19,21)(H3,18,20,22,23);2-4,6H,1H3;3-4H2,1-2H3/b16-8+;5-2+,6-3+;.
What are the key properties of (3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal?
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea;butane;(E)-2-methanimidoylbut-2-enal has a molecular weight of 466.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 6 hydrogen bond donors, and 7 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;butane;(E)-2-methanimidoylbut-2-enal is sourced from PubChem (CID 167446972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).