4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine

C22H25F3N6O2 — CID 166101466

IUPAC4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(C(F)(F)F)nc(N)n2)n1
InChIInChI=1S/C22H25F3N6O2/c1-30-14-16(20(29-30)17-13-19(22(23,24)25)28-21(26)27-17)12-15-4-2-3-5-18(15)33-11-8-31-6-9-32-10-7-31/h2-5,13-14H,6-12H2,1H3,(H2,26,27,28)
InChIKeyKEHAKWDHAPOPSG-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.78
Rot. Bonds7

About 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine

4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 166101466) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID166101466
Molecular FormulaC22H25F3N6O2
Molecular Weight462.48 g/mol
Exact Mass462.20
IUPAC Name4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(C(F)(F)F)nc(N)n2)n1
InChIInChI=1S/C22H25F3N6O2/c1-30-14-16(20(29-30)17-13-19(22(23,24)25)28-21(26)27-17)12-15-4-2-3-5-18(15)33-11-8-31-6-9-32-10-7-31/h2-5,13-14H,6-12H2,1H3,(H2,26,27,28)
InChIKeyKEHAKWDHAPOPSG-UHFFFAOYSA-N
XLogP2.78
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine (CID 166101466) is 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine is Cn1cc(Cc2ccccc2OCCN2CCOCC2)c(-c2cc(C(F)(F)F)nc(N)n2)n1.
What is the InChIKey of 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is KEHAKWDHAPOPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c1-30-14-16(20(29-30)17-13-19(22(23,24)25)28-21(26)27-17)12-15-4-2-3-5-18(15)33-11-8-31-6-9-32-10-7-31/h2-5,13-14H,6-12H2,1H3,(H2,26,27,28).
What are the key properties of 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine?
4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 462.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 166101466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).