4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine

C13H19ClN4O3 — CID 87602022

IUPAC4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
SMILESCC(C)(C)OC1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19ClN4O3/c1-13(2,3)21-9-4-6-17(7-5-9)12-10(18(19)20)11(14)15-8-16-12/h8-9H,4-7H2,1-3H3
InChIKeyYMEOCYGDWSQTTK-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.82
Rot. Bonds3

About 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine

4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine (PubChem CID 87602022) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
PubChem CID87602022
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine
SMILESCC(C)(C)OC1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19ClN4O3/c1-13(2,3)21-9-4-6-17(7-5-9)12-10(18(19)20)11(14)15-8-16-12/h8-9H,4-7H2,1-3H3
InChIKeyYMEOCYGDWSQTTK-UHFFFAOYSA-N
XLogP2.82
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.82
H-Bond Donors ≤ 50
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

4-chloro-6-(4-ethoxypiperidin-1-yl)-5-nitropyrimidine
CID 62100534
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
6-(4-methoxypiperidin-1-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 112726566
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
CID 63161766
N-tert-butyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23478680
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine?
The IUPAC name of 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine (CID 87602022) is 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine is CC(C)(C)OC1CCN(c2ncnc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine?
The InChIKey is YMEOCYGDWSQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-13(2,3)21-9-4-6-17(7-5-9)12-10(18(19)20)11(14)15-8-16-12/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine?
4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine has a molecular weight of 314.77 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 87602022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).