(2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

C18H21ClF3N3O — CID 135390660

IUPAC(2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2cc(Cl)ncn2)cc1C(F)(F)F
InChIInChI=1S/C18H21ClF3N3O/c1-11(2)8-17(3,23)9-26-15-5-4-12(6-13(15)18(20,21)22)14-7-16(19)25-10-24-14/h4-7,10-11H,8-9,23H2,1-3H3/t17-/m0/s1
InChIKeyGJWIQWWUGFKKNE-KRWDZBQOSA-N
MW387.83 g/mol
LogP4.96
Rot. Bonds6

About (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 135390660) has the molecular formula C18H21ClF3N3O and a molecular weight of 387.83 g/mol. Its IUPAC name is (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID135390660
Molecular FormulaC18H21ClF3N3O
Molecular Weight387.83 g/mol
Exact Mass387.13
IUPAC Name(2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2cc(Cl)ncn2)cc1C(F)(F)F
InChIInChI=1S/C18H21ClF3N3O/c1-11(2)8-17(3,23)9-26-15-5-4-12(6-13(15)18(20,21)22)14-7-16(19)25-10-24-14/h4-7,10-11H,8-9,23H2,1-3H3/t17-/m0/s1
InChIKeyGJWIQWWUGFKKNE-KRWDZBQOSA-N
XLogP4.96
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

Pyrimidifen
CID 6451139
4-Chloro-6-(2-Methoxyphenyl)pyrimidin-2-Amine
CID 46861552
4-[2-Chloro-6-(4,4,4-Trifluorobutoxy)phenyl]-6-Methylpyrimidin-2-Amine
CID 51049656
(1R)-2-[[6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204535
(2S)-1-[2-fluoro-4-(2-propan-2-ylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390126
US10155760, Example 214
CID 118429990
US10155760, Example 152
CID 129279922
US10544120, Example 432
CID 145743367
US10544120, Example 306
CID 145743405
US10544120, Example 290
CID 145743408
4-(4-Chlorophenyl)-2-[4-(3-fluoropropoxy)phenyl]pyrimidine
CID 2767771
N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrimidin-2-amine
CID 46172984

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine (CID 135390660) is (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2cc(Cl)ncn2)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is GJWIQWWUGFKKNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21ClF3N3O/c1-11(2)8-17(3,23)9-26-15-5-4-12(6-13(15)18(20,21)22)14-7-16(19)25-10-24-14/h4-7,10-11H,8-9,23H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 387.83 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(6-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 135390660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).