1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol

C11H15ClN4O3 — CID 106836974

IUPAC1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15ClN4O3/c1-7(17)8-2-4-15(5-3-8)11-9(16(18)19)10(12)13-6-14-11/h6-8,17H,2-5H2,1H3
InChIKeyKJJPAYFHZYDRIB-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.64
Rot. Bonds3

About 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol

1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol (PubChem CID 106836974) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
PubChem CID106836974
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H15ClN4O3/c1-7(17)8-2-4-15(5-3-8)11-9(16(18)19)10(12)13-6-14-11/h6-8,17H,2-5H2,1H3
InChIKeyKJJPAYFHZYDRIB-UHFFFAOYSA-N
XLogP1.64
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
4-chloro-6-(4-ethoxypiperidin-1-yl)-5-nitropyrimidine
CID 62100534
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
CID 87602022
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
CID 63161766
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
1-[1-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
CID 112626332
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol (CID 106836974) is 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol is CC(O)C1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
The InChIKey is KJJPAYFHZYDRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-7(17)8-2-4-15(5-3-8)11-9(16(18)19)10(12)13-6-14-11/h6-8,17H,2-5H2,1H3.
What are the key properties of 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol has a molecular weight of 286.72 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol is sourced from PubChem (CID 106836974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).