4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane

C17H33N7O — CID 143087703

IUPAC4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane
SMILESCC.CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCC(/C(N)=N/O)CC1
InChIInChI=1S/C13H21N7O.2C2H6/c1-7(14)10-12(16)17-6-18-13(10)19-9-4-2-8(3-5-9)11(15)20-21;2*1-2/h6,8-9,14,21H,2-5H2,1H3,(H2,15,20)(H3,16,17,18,19);2*1-2H3/b14-7+;;
InChIKeyMCGPWMXMQTTWHC-MOEKMLTRSA-N
MW351.50 g/mol
LogP3.22
Rot. Bonds4

About 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane

4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane (PubChem CID 143087703) has the molecular formula C17H33N7O and a molecular weight of 351.50 g/mol. Its IUPAC name is 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane.

Molecular Properties

Compound Name4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane
PubChem CID143087703
Molecular FormulaC17H33N7O
Molecular Weight351.50 g/mol
Exact Mass351.27
IUPAC Name4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane
SMILESCC.CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCC(/C(N)=N/O)CC1
InChIInChI=1S/C13H21N7O.2C2H6/c1-7(14)10-12(16)17-6-18-13(10)19-9-4-2-8(3-5-9)11(15)20-21;2*1-2/h6,8-9,14,21H,2-5H2,1H3,(H2,15,20)(H3,16,17,18,19);2*1-2H3/b14-7+;;
InChIKeyMCGPWMXMQTTWHC-MOEKMLTRSA-N
XLogP3.22
TPSA146.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.22
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-Amino-1-cyclohexyl-ethyl)-piperazin-1-yl]-5-ethyl-pyrimidin-4-ylamine
CID 89445519
4-N-cyclohexyl-5-(2,2,2-trifluoroethanimidoyl)pyrimidine-4,6-diamine
CID 142292803
5-fluoro-6-methyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 103634730
N-[(3-aminocyclohexyl)methyl]-5-fluoro-6-methylpyrimidin-4-amine
CID 106128441
N-[(4-aminocyclohexyl)methyl]-5-fluoro-6-methylpyrimidin-4-amine
CID 106129104
N-[2-(aminomethyl)cyclohexyl]-5-fluoro-6-methylpyrimidin-4-amine
CID 108151834
N-[(2-aminocyclohexyl)methyl]-5-fluoro-6-methylpyrimidin-4-amine
CID 108152922
5-fluoro-6-methyl-N-(4-propylcyclohexyl)pyrimidin-4-amine
CID 113229222
2,5,6-trimethyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 59943470
5,6-dimethyl-N-(4-methylcyclohexyl)pyrimidin-4-amine
CID 59943475
5-[2-(dimethylamino)ethyl]-2-N-(4-methylcyclohexyl)pyrimidine-2,4-diamine
CID 66904208
5,6-dimethyl-2-N-(4-methylcyclohexyl)pyrimidine-2,4-diamine
CID 66996218

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane?
The IUPAC name of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane (CID 143087703) is 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane.
What is the SMILES notation for 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane?
The canonical SMILES for 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane is CC.CC.[H]/N=C(\C)c1c(N)ncnc1NC1CCC(/C(N)=N/O)CC1.
What is the InChIKey of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane?
The InChIKey is MCGPWMXMQTTWHC-MOEKMLTRSA-N. The full InChI is InChI=1S/C13H21N7O.2C2H6/c1-7(14)10-12(16)17-6-18-13(10)19-9-4-2-8(3-5-9)11(15)20-21;2*1-2/h6,8-9,14,21H,2-5H2,1H3,(H2,15,20)(H3,16,17,18,19);2*1-2H3/b14-7+;;.
What are the key properties of 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane?
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane has a molecular weight of 351.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide;ethane is sourced from PubChem (CID 143087703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).