2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol

C16H19ClN4O4 — CID 23493217

IUPAC2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN4O4/c1-4-20(5-6-22)15-14(21(23)24)16(19-9-18-15)25-12-7-10(2)13(17)11(3)8-12/h7-9,22H,4-6H2,1-3H3
InChIKeyPWUKAAYDIHIYHT-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.27
Rot. Bonds7

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

2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 23493217) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
PubChem CID23493217
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC Name2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19ClN4O4/c1-4-20(5-6-22)15-14(21(23)24)16(19-9-18-15)25-12-7-10(2)13(17)11(3)8-12/h7-9,22H,4-6H2,1-3H3
InChIKeyPWUKAAYDIHIYHT-UHFFFAOYSA-N
XLogP3.27
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493265
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
6-ethoxy-N,N-diethyl-5-nitropyrimidin-4-amine
CID 23488783
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
CID 22534265
2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493167
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
ethyl 1-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494221
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol (CID 23493217) is 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc(Oc2cc(C)c(Cl)c(C)c2)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is PWUKAAYDIHIYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-4-20(5-6-22)15-14(21(23)24)16(19-9-18-15)25-12-7-10(2)13(17)11(3)8-12/h7-9,22H,4-6H2,1-3H3.
What are the key properties of 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 366.81 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 23493217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).