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

C12H18N4O4 — CID 106837258

IUPAC1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
SMILESCOc1ncnc(N2CCC(C(C)O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8(17)9-3-5-15(6-4-9)11-10(16(18)19)12(20-2)14-7-13-11/h7-9,17H,3-6H2,1-2H3
InChIKeyLQZNAIFZWCXJEP-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.99
Rot. Bonds4

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

1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol (PubChem CID 106837258) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
PubChem CID106837258
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
SMILESCOc1ncnc(N2CCC(C(C)O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8(17)9-3-5-15(6-4-9)11-10(16(18)19)12(20-2)14-7-13-11/h7-9,17H,3-6H2,1-2H3
InChIKeyLQZNAIFZWCXJEP-UHFFFAOYSA-N
XLogP0.99
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.99
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

1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
3-(6-methoxy-5-nitropyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314793
4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)morpholine
CID 23489628
[1-(6-methoxy-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116636958
N-ethyl-5-nitro-6-(4-propan-2-ylpiperidin-1-yl)pyrimidin-4-amine
CID 103504662
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
methyl 1-[5-nitro-6-(propan-2-ylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 23487634
1-[1-(6-methoxy-5-methylpyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 66332963
4-(3-methoxyphenoxy)-5-nitro-6-(4-propylpiperidin-1-yl)pyrimidine
CID 141107639
1-[1-[6-(ethylamino)-5-methoxypyrimidin-4-yl]piperidin-4-yl]ethanol
CID 106839920
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol (CID 106837258) is 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol is COc1ncnc(N2CCC(C(C)O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
The InChIKey is LQZNAIFZWCXJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8(17)9-3-5-15(6-4-9)11-10(16(18)19)12(20-2)14-7-13-11/h7-9,17H,3-6H2,1-2H3.
What are the key properties of 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol?
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol has a molecular weight of 282.30 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol is sourced from PubChem (CID 106837258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).