2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol

C15H25N5O3 — CID 23493241

IUPAC2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(NC2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O3/c1-2-19(9-10-21)15-13(20(22)23)14(16-11-17-15)18-12-7-5-3-4-6-8-12/h11-12,21H,2-10H2,1H3,(H,16,17,18)
InChIKeyLARFJIFISORZDK-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.34
Rot. Bonds7

About 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol

2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 23493241) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
PubChem CID23493241
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Name2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(NC2CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O3/c1-2-19(9-10-21)15-13(20(22)23)14(16-11-17-15)18-12-7-5-3-4-6-8-12/h11-12,21H,2-10H2,1H3,(H,16,17,18)
InChIKeyLARFJIFISORZDK-UHFFFAOYSA-N
XLogP2.34
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol with MolForge

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Related Compounds

4-N,4-N-dibenzyl-6-N-cycloheptyl-5-nitropyrimidine-4,6-diamine
CID 23488429
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol (CID 23493241) is 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc(NC2CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is LARFJIFISORZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-2-19(9-10-21)15-13(20(22)23)14(16-11-17-15)18-12-7-5-3-4-6-8-12/h11-12,21H,2-10H2,1H3,(H,16,17,18).
What are the key properties of 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 323.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 23493241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).