2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol

C13H18N6O3 — CID 23493265

IUPAC2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-4-17(5-6-20)12-11(19(21)22)13(15-8-14-12)18-10(3)7-9(2)16-18/h7-8,20H,4-6H2,1-3H3
InChIKeyWKXZUMNBISRDMC-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.01
Rot. Bonds6

About 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol

2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 23493265) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
PubChem CID23493265
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N6O3/c1-4-17(5-6-20)12-11(19(21)22)13(15-8-14-12)18-10(3)7-9(2)16-18/h7-8,20H,4-6H2,1-3H3
InChIKeyWKXZUMNBISRDMC-UHFFFAOYSA-N
XLogP1.01
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
CID 23478372
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
ethyl 1-[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23493102
2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493217
4-(3,5-dimethylpyrazol-1-yl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine
CID 23490427
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493167
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol (CID 23493265) is 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc(-n2nc(C)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is WKXZUMNBISRDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-4-17(5-6-20)12-11(19(21)22)13(15-8-14-12)18-10(3)7-9(2)16-18/h7-8,20H,4-6H2,1-3H3.
What are the key properties of 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 306.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 23493265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).