2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine

C12H15ClF3N3O — CID 114562432

IUPAC2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCCOC1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)C1
InChIInChI=1S/C12H15ClF3N3O/c1-2-20-8-4-3-5-19(7-8)10-6-9(12(14,15)16)17-11(13)18-10/h6,8H,2-5,7H2,1H3
InChIKeyUXNGCKOVRXQMFQ-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.15
Rot. Bonds3

About 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine

2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 114562432) has the molecular formula C12H15ClF3N3O and a molecular weight of 309.72 g/mol. Its IUPAC name is 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID114562432
Molecular FormulaC12H15ClF3N3O
Molecular Weight309.72 g/mol
Exact Mass309.09
IUPAC Name2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCCOC1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)C1
InChIInChI=1S/C12H15ClF3N3O/c1-2-20-8-4-3-5-19(7-8)10-6-9(12(14,15)16)17-11(13)18-10/h6,8H,2-5,7H2,1H3
InChIKeyUXNGCKOVRXQMFQ-UHFFFAOYSA-N
XLogP3.15
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-N,N-dimethylpiperidin-3-amine
CID 114562722
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 114562594
7-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133274321
4-(4-tert-butylpiperidin-1-yl)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562532
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 114562738
2-chloro-6-(3-ethoxypiperidin-1-yl)-4-nitropyridine
CID 103886477
[4-(3-methoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 102972022
2-chloro-4-(3-ethoxypiperidin-1-yl)-6-methylthieno[2,3-d]pyrimidine
CID 103321138
2-chloro-4-(4-cyclopropylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562342
2-chloro-4-(2-propylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562832

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine (CID 114562432) is 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine is CCOC1CCCN(c2cc(C(F)(F)F)nc(Cl)n2)C1.
What is the InChIKey of 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is UXNGCKOVRXQMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O/c1-2-20-8-4-3-5-19(7-8)10-6-9(12(14,15)16)17-11(13)18-10/h6,8H,2-5,7H2,1H3.
What are the key properties of 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine?
2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 309.72 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114562432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).