2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride

C19H26ClF3N6O — CID 90099566

IUPAC2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride
SMILESCc1ncc(C(C)(O)CN(C)c2ccnc(C(F)(F)F)n2)c(C2CCNCC2)n1.Cl
InChIInChI=1S/C19H25F3N6O.ClH/c1-12-25-10-14(16(26-12)13-4-7-23-8-5-13)18(2,29)11-28(3)15-6-9-24-17(27-15)19(20,21)22;/h6,9-10,13,23,29H,4-5,7-8,11H2,1-3H3;1H
InChIKeyOUVJAVSVNJCRNL-UHFFFAOYSA-N
MW446.91 g/mol
LogP2.83
Rot. Bonds5

About 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride

2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride (PubChem CID 90099566) has the molecular formula C19H26ClF3N6O and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride
PubChem CID90099566
Molecular FormulaC19H26ClF3N6O
Molecular Weight446.91 g/mol
Exact Mass446.18
IUPAC Name2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride
SMILESCc1ncc(C(C)(O)CN(C)c2ccnc(C(F)(F)F)n2)c(C2CCNCC2)n1.Cl
InChIInChI=1S/C19H25F3N6O.ClH/c1-12-25-10-14(16(26-12)13-4-7-23-8-5-13)18(2,29)11-28(3)15-6-9-24-17(27-15)19(20,21)22;/h6,9-10,13,23,29H,4-5,7-8,11H2,1-3H3;1H
InChIKeyOUVJAVSVNJCRNL-UHFFFAOYSA-N
XLogP2.83
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride (CID 90099566) is 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride is Cc1ncc(C(C)(O)CN(C)c2ccnc(C(F)(F)F)n2)c(C2CCNCC2)n1.Cl.
What is the InChIKey of 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is OUVJAVSVNJCRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O.ClH/c1-12-25-10-14(16(26-12)13-4-7-23-8-5-13)18(2,29)11-28(3)15-6-9-24-17(27-15)19(20,21)22;/h6,9-10,13,23,29H,4-5,7-8,11H2,1-3H3;1H.
What are the key properties of 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride?
2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 446.91 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-piperidin-4-ylpyrimidin-5-yl)-1-[methyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 90099566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).