[1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C18H21F3N4O — CID 117088110

IUPAC[1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(N2CCCC2CO)n1
InChIInChI=1S/C18H21F3N4O/c1-12-8-16(24-17(23-12)25-7-3-6-15(25)11-26)22-10-13-4-2-5-14(9-13)18(19,20)21/h2,4-5,8-9,15,26H,3,6-7,10-11H2,1H3,(H,22,23,24)
InChIKeyAMSFMKMCBFXUBL-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.38
Rot. Bonds5

About [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117088110) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117088110
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name[1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCc1cc(NCc2cccc(C(F)(F)F)c2)nc(N2CCCC2CO)n1
InChIInChI=1S/C18H21F3N4O/c1-12-8-16(24-17(23-12)25-7-3-6-15(25)11-26)22-10-13-4-2-5-14(9-13)18(19,20)21/h2,4-5,8-9,15,26H,3,6-7,10-11H2,1H3,(H,22,23,24)
InChIKeyAMSFMKMCBFXUBL-UHFFFAOYSA-N
XLogP3.38
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 117088110) is [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is Cc1cc(NCc2cccc(C(F)(F)F)c2)nc(N2CCCC2CO)n1.
What is the InChIKey of [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is AMSFMKMCBFXUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-12-8-16(24-17(23-12)25-7-3-6-15(25)11-26)22-10-13-4-2-5-14(9-13)18(19,20)21/h2,4-5,8-9,15,26H,3,6-7,10-11H2,1H3,(H,22,23,24).
What are the key properties of [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 366.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-methyl-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117088110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).