2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine

C13H13ClF4N4O — CID 71665287

IUPAC2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine
SMILESFC1=CNC(Cl)=NC1c1cnc(C(F)(F)F)n1C1CCOCC1
InChIInChI=1S/C13H13ClF4N4O/c14-12-20-5-8(15)10(21-12)9-6-19-11(13(16,17)18)22(9)7-1-3-23-4-2-7/h5-7,10H,1-4H2,(H,20,21)
InChIKeyGIRCUAUVROFCLP-UHFFFAOYSA-N
MW352.72 g/mol
LogP3.30
Rot. Bonds2

About 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine

2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine (PubChem CID 71665287) has the molecular formula C13H13ClF4N4O and a molecular weight of 352.72 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine
PubChem CID71665287
Molecular FormulaC13H13ClF4N4O
Molecular Weight352.72 g/mol
Exact Mass352.07
IUPAC Name2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine
SMILESFC1=CNC(Cl)=NC1c1cnc(C(F)(F)F)n1C1CCOCC1
InChIInChI=1S/C13H13ClF4N4O/c14-12-20-5-8(15)10(21-12)9-6-19-11(13(16,17)18)22(9)7-1-3-23-4-2-7/h5-7,10H,1-4H2,(H,20,21)
InChIKeyGIRCUAUVROFCLP-UHFFFAOYSA-N
XLogP3.30
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine
CID 162716275
5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-3-(oxan-4-yl)-4H-pyrimidin-2-amine
CID 69042058
4-chloro-1-(oxan-4-yl)pyrazole
CID 84732827
7-(oxan-4-yl)-9H-purin-8-one
CID 129139763
2-[5-tert-butyl-1-(oxan-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336706
3-chloro-8-methyl-5-(oxan-4-yl)purino[7,8-a]imidazole
CID 156894904
1-(oxan-4-yl)imidazol-4-amine
CID 66520755
5-chloro-1-(oxan-4-yl)pyrazolo[3,4-c]pyridine
CID 121416628
6-chloro-1-(oxan-4-yl)pyrazolo[4,3-c]pyridine
CID 166460362
N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 24803087
2,2,2-trifluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]acetamide
CID 90597743
5-chloro-2-(chloromethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 66111789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine (CID 71665287) is 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine is FC1=CNC(Cl)=NC1c1cnc(C(F)(F)F)n1C1CCOCC1.
What is the InChIKey of 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine?
The InChIKey is GIRCUAUVROFCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF4N4O/c14-12-20-5-8(15)10(21-12)9-6-19-11(13(16,17)18)22(9)7-1-3-23-4-2-7/h5-7,10H,1-4H2,(H,20,21).
What are the key properties of 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine?
2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine has a molecular weight of 352.72 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[3-(oxan-4-yl)-2-(trifluoromethyl)imidazol-4-yl]-1,4-dihydropyrimidine is sourced from PubChem (CID 71665287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).