2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine

C16H17ClF3N3O2 — CID 175728673

IUPAC2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine
SMILESFC(F)(F)c1cc(N2C(OCC3CCOCC3)=CC=NC2Cl)ccn1
InChIInChI=1S/C16H17ClF3N3O2/c17-15-22-6-2-14(25-10-11-3-7-24-8-4-11)23(15)12-1-5-21-13(9-12)16(18,19)20/h1-2,5-6,9,11,15H,3-4,7-8,10H2
InChIKeyWKXSNYGWVHMKKG-UHFFFAOYSA-N
MW375.78 g/mol
LogP3.80
Rot. Bonds4

About 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine

2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine (PubChem CID 175728673) has the molecular formula C16H17ClF3N3O2 and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine.

Molecular Properties

Compound Name2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine
PubChem CID175728673
Molecular FormulaC16H17ClF3N3O2
Molecular Weight375.78 g/mol
Exact Mass375.10
IUPAC Name2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine
SMILESFC(F)(F)c1cc(N2C(OCC3CCOCC3)=CC=NC2Cl)ccn1
InChIInChI=1S/C16H17ClF3N3O2/c17-15-22-6-2-14(25-10-11-3-7-24-8-4-11)23(15)12-1-5-21-13(9-12)16(18,19)20/h1-2,5-6,9,11,15H,3-4,7-8,10H2
InChIKeyWKXSNYGWVHMKKG-UHFFFAOYSA-N
XLogP3.80
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(oxan-4-ylmethoxy)-6-(trifluoromethyl)pyrimidine
CID 114562086
4-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]morpholine
CID 171691128
[2-(trifluoromethyl)-4-pyridinyl] 2-chloro-6-(oxan-4-ylmethoxy)pyrimidine-4-carboxylate
CID 170418738
2-(methoxymethyl)-4-[2-(trifluoromethyl)-4-pyridinyl]morpholine
CID 122156203
4-[[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]methyl]oxane
CID 63320632
4-[2-[4-[2-(trifluoromethyl)-4-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 155800202
2-(oxan-4-ylmethoxy)pyridin-4-amine
CID 62381987
[4-(oxan-4-ylmethoxy)-2-(trifluoromethyl)phenyl]methanamine
CID 62383274
N-chloro-1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-amine
CID 118054993
morpholin-4-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanone
CID 165434721
N-[3-(oxan-4-yloxy)propyl]-2-(trifluoromethyl)pyridin-4-amine
CID 122156197
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine?
The IUPAC name of 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine (CID 175728673) is 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine.
What is the SMILES notation for 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine?
The canonical SMILES for 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine is FC(F)(F)c1cc(N2C(OCC3CCOCC3)=CC=NC2Cl)ccn1.
What is the InChIKey of 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine?
The InChIKey is WKXSNYGWVHMKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O2/c17-15-22-6-2-14(25-10-11-3-7-24-8-4-11)23(15)12-1-5-21-13(9-12)16(18,19)20/h1-2,5-6,9,11,15H,3-4,7-8,10H2.
What are the key properties of 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine?
2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine has a molecular weight of 375.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxan-4-ylmethoxy)-1-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrimidine is sourced from PubChem (CID 175728673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).