(2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

C18H19ClN4O4 — CID 122260280

IUPAC(2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)C2)nc(C)n1
InChIInChI=1S/C18H19ClN4O4/c1-11-8-17(21-12(2)20-11)27-14-4-3-7-22(10-14)18(24)15-9-13(23(25)26)5-6-16(15)19/h5-6,8-9,14H,3-4,7,10H2,1-2H3
InChIKeyHGAUWVRFPSNSNL-UHFFFAOYSA-N
MW390.83 g/mol
LogP3.34
Rot. Bonds4

About (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (PubChem CID 122260280) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
PubChem CID122260280
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Name(2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)C2)nc(C)n1
InChIInChI=1S/C18H19ClN4O4/c1-11-8-17(21-12(2)20-11)27-14-4-3-7-22(10-14)18(24)15-9-13(23(25)26)5-6-16(15)19/h5-6,8-9,14H,3-4,7,10H2,1-2H3
InChIKeyHGAUWVRFPSNSNL-UHFFFAOYSA-N
XLogP3.34
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 53.34
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-chlorophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260264
(5-chloro-2-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260273
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 122260367
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(1H-indol-5-yl)methanone
CID 122260397
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 122260327
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-thiophen-3-ylmethanone
CID 122260371
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-quinoxalin-6-ylmethanone
CID 122260430
2-(4-chlorophenoxy)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]ethanone
CID 122260293
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-phenylpropan-1-one
CID 122260320

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (CID 122260280) is (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is Cc1cc(OC2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)C2)nc(C)n1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The InChIKey is HGAUWVRFPSNSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-11-8-17(21-12(2)20-11)27-14-4-3-7-22(10-14)18(24)15-9-13(23(25)26)5-6-16(15)19/h5-6,8-9,14H,3-4,7,10H2,1-2H3.
What are the key properties of (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone has a molecular weight of 390.83 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122260280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).