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

C11H16N8O — CID 145272312

IUPAC2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)/N=C(N)/C=C(/C)N)c1c(N)ncnc1NC
InChIInChI=1S/C11H16N8O/c1-5(12)3-6(13)19-11(20)8(14)7-9(15)17-4-18-10(7)16-2/h3-4,14H,12H2,1-2H3,(H2,13,19,20)(H3,15,16,17,18)/b5-3-,14-8-
InChIKeyJLRLWVPXXYTPOY-BOIHCZBLSA-N
MW276.30 g/mol
LogP-0.79
Rot. Bonds4

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

2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide (PubChem CID 145272312) has the molecular formula C11H16N8O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide.

Molecular Properties

Compound Name2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide
PubChem CID145272312
Molecular FormulaC11H16N8O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)/N=C(N)/C=C(/C)N)c1c(N)ncnc1NC
InChIInChI=1S/C11H16N8O/c1-5(12)3-6(13)19-11(20)8(14)7-9(15)17-4-18-10(7)16-2/h3-4,14H,12H2,1-2H3,(H2,13,19,20)(H3,15,16,17,18)/b5-3-,14-8-
InChIKeyJLRLWVPXXYTPOY-BOIHCZBLSA-N
XLogP-0.79
TPSA169.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.79
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'}

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Related Compounds

5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine
CID 89181740
4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
CID 143087704
ethanimidoyl 4,6-diaminopyrimidine-5-carboximidate
CID 144810644
1-[4-[2-[4-amino-6-(methylamino)pyrimidin-5-yl]-2-iminoethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 143978753
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 176645174
2-[4-amino-6-(tert-butylamino)pyrimidine-5-carboximidoyl]-3-chloro-N-methyl-1H-indole-6-carboxamide
CID 167024107
2-(4,6-diaminopyrimidin-5-yl)-2-imino-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 145272307
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 147808602
1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 138526185
5-[(2E,3Z)-2-ethylidenehexa-3,5-dienimidoyl]-4-N-(3-phenylphenyl)pyrimidine-4,6-diamine
CID 145388018

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?
The IUPAC name of 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide (CID 145272312) is 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide.
What is the SMILES notation for 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide?
The canonical SMILES for 2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide is [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?
The InChIKey is JLRLWVPXXYTPOY-BOIHCZBLSA-N. The full InChI is InChI=1S/C11H16N8O/c1-5(12)3-6(13)19-11(20)8(14)7-9(15)17-4-18-10(7)16-2/h3-4,14H,12H2,1-2H3,(H2,13,19,20)(H3,15,16,17,18)/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?
2-[4-amino-6-(methylamino)pyrimidin-5-yl]-N-[(Z)-1,3-diaminobut-2-enylidene]-2-iminoacetamide has a molecular weight of 276.30 g/mol, XLogP of -0.79, 4 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 is sourced from PubChem (CID 145272312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).