2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene

C15H24N8O — CID 145272311

IUPAC2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene
SMILESC=CCC.[H]/N=C(\C(=O)/N=C(N)/C=C(/C)N)c1c(N)ncnc1NC
InChIInChI=1S/C11H16N8O.C4H8/c1-5(12)3-6(13)19-11(20)8(14)7-9(15)17-4-18-10(7)16-2;1-3-4-2/h3-4,14H,12H2,1-2H3,(H2,13,19,20)(H3,15,16,17,18);3H,1,4H2,2H3/b5-3-,14-8-;
InChIKeyXNKYTAWPMJMLLX-YKLBZBBKSA-N
MW332.41 g/mol
LogP0.80
Rot. Bonds5

About 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene

2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene (PubChem CID 145272311) has the molecular formula C15H24N8O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene.

Molecular Properties

Compound Name2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene
PubChem CID145272311
Molecular FormulaC15H24N8O
Molecular Weight332.41 g/mol
Exact Mass332.21
IUPAC Name2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene
SMILESC=CCC.[H]/N=C(\C(=O)/N=C(N)/C=C(/C)N)c1c(N)ncnc1NC
InChIInChI=1S/C11H16N8O.C4H8/c1-5(12)3-6(13)19-11(20)8(14)7-9(15)17-4-18-10(7)16-2;1-3-4-2/h3-4,14H,12H2,1-2H3,(H2,13,19,20)(H3,15,16,17,18);3H,1,4H2,2H3/b5-3-,14-8-;
InChIKeyXNKYTAWPMJMLLX-YKLBZBBKSA-N
XLogP0.80
TPSA169.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene?
The IUPAC name of 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene (CID 145272311) is 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene.
What is the SMILES notation for 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene?
The canonical SMILES for 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene is C=CCC.[H]/N=C(\C(=O)/N=C(N)/C=C(/C)N)c1c(N)ncnc1NC.
What is the InChIKey of 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene?
The InChIKey is XNKYTAWPMJMLLX-YKLBZBBKSA-N. The full InChI is InChI=1S/C11H16N8O.C4H8/c1-5(12)3-6(13)19-11(20)8(14)7-9(15)17-4-18-10(7)16-2;1-3-4-2/h3-4,14H,12H2,1-2H3,(H2,13,19,20)(H3,15,16,17,18);3H,1,4H2,2H3/b5-3-,14-8-;.
What are the key properties of 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene?
2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene has a molecular weight of 332.41 g/mol, XLogP of 0.80, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide;but-1-ene is sourced from PubChem (CID 145272311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).