2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine

C19H21ClF3N3O — CID 174914455

IUPAC2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine
SMILESCC(C)(C)OC1CN(Cc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H21ClF3N3O/c1-18(2,3)27-14-10-26(11-14)9-13-5-4-12(8-15(13)19(21,22)23)16-6-7-24-17(20)25-16/h4-8,14H,9-11H2,1-3H3
InChIKeyXMCDASFYGFRWNI-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.82
Rot. Bonds4

About 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine

2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 174914455) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine
PubChem CID174914455
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine
SMILESCC(C)(C)OC1CN(Cc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C19H21ClF3N3O/c1-18(2,3)27-14-10-26(11-14)9-13-5-4-12(8-15(13)19(21,22)23)16-6-7-24-17(20)25-16/h4-8,14H,9-11H2,1-3H3
InChIKeyXMCDASFYGFRWNI-UHFFFAOYSA-N
XLogP4.82
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine (CID 174914455) is 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine is CC(C)(C)OC1CN(Cc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.
What is the InChIKey of 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is XMCDASFYGFRWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-18(2,3)27-14-10-26(11-14)9-13-5-4-12(8-15(13)19(21,22)23)16-6-7-24-17(20)25-16/h4-8,14H,9-11H2,1-3H3.
What are the key properties of 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine?
2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 399.84 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 174914455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).