(2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine

C18H23F3N4O — CID 135390514

IUPAC(2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine
SMILESCc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)n2)n1
InChIInChI=1S/C18H23F3N4O/c1-11(2)9-17(4,22)10-26-15-6-5-13(25-16(15)18(19,20)21)14-7-8-23-12(3)24-14/h5-8,11H,9-10,22H2,1-4H3/t17-/m0/s1
InChIKeyLNUMKTDWDOCBHB-KRWDZBQOSA-N
MW368.40 g/mol
LogP4.01
Rot. Bonds6

About (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine

(2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine (PubChem CID 135390514) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine
PubChem CID135390514
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name(2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine
SMILESCc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)n2)n1
InChIInChI=1S/C18H23F3N4O/c1-11(2)9-17(4,22)10-26-15-6-5-13(25-16(15)18(19,20)21)14-7-8-23-12(3)24-14/h5-8,11H,9-10,22H2,1-4H3/t17-/m0/s1
InChIKeyLNUMKTDWDOCBHB-KRWDZBQOSA-N
XLogP4.01
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine?
The IUPAC name of (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine (CID 135390514) is (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine.
What is the SMILES notation for (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine?
The canonical SMILES for (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine is Cc1nccc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)n2)n1.
What is the InChIKey of (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine?
The InChIKey is LNUMKTDWDOCBHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-11(2)9-17(4,22)10-26-15-6-5-13(25-16(15)18(19,20)21)14-7-8-23-12(3)24-14/h5-8,11H,9-10,22H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine?
(2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine has a molecular weight of 368.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-1-[[6-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)-3-pyridinyl]oxy]pentan-2-amine is sourced from PubChem (CID 135390514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).