2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol

C13H21N5O3 — CID 102875668

IUPAC2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
SMILESCCCNc1ncnc(N(CCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-2-6-14-12-11(18(20)21)13(16-9-15-12)17(7-8-19)10-4-3-5-10/h9-10,19H,2-8H2,1H3,(H,14,15,16)
InChIKeyWYJSGLJSYQFUJU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.56
Rot. Bonds8

About 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol

2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol (PubChem CID 102875668) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
PubChem CID102875668
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
SMILESCCCNc1ncnc(N(CCO)C2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-2-6-14-12-11(18(20)21)13(16-9-15-12)17(7-8-19)10-4-3-5-10/h9-10,19H,2-8H2,1H3,(H,14,15,16)
InChIKeyWYJSGLJSYQFUJU-UHFFFAOYSA-N
XLogP1.56
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.56
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'}

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Related Compounds

4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
CID 102846688
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 80782217
2-[cyclopropyl-[5-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 80811423
2-[cyclobutyl-[3-nitro-6-(propylamino)-2-pyridinyl]amino]ethanol
CID 102875746
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
2-[N-cyclobutyl-2-nitro-3-(propylamino)anilino]ethanol
CID 102875643
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80789522
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol (CID 102875668) is 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol is CCCNc1ncnc(N(CCO)C2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol?
The InChIKey is WYJSGLJSYQFUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-2-6-14-12-11(18(20)21)13(16-9-15-12)17(7-8-19)10-4-3-5-10/h9-10,19H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol?
2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol has a molecular weight of 295.34 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 102875668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).