N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine

C21H25F3N4O2 — CID 163311616

IUPACN-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNc1nc(N2CCC3(CC2)OCCc2cc(OC)ccc23)cc(C(F)(F)F)n1
InChIInChI=1S/C21H25F3N4O2/c1-3-25-19-26-17(21(22,23)24)13-18(27-19)28-9-7-20(8-10-28)16-5-4-15(29-2)12-14(16)6-11-30-20/h4-5,12-13H,3,6-11H2,1-2H3,(H,25,26,27)
InChIKeyOOZZGGNJVASBAK-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.00
Rot. Bonds4

About N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine

N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163311616) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163311616
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC NameN-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNc1nc(N2CCC3(CC2)OCCc2cc(OC)ccc23)cc(C(F)(F)F)n1
InChIInChI=1S/C21H25F3N4O2/c1-3-25-19-26-17(21(22,23)24)13-18(27-19)28-9-7-20(8-10-28)16-5-4-15(29-2)12-14(16)6-11-30-20/h4-5,12-13H,3,6-11H2,1-2H3,(H,25,26,27)
InChIKeyOOZZGGNJVASBAK-UHFFFAOYSA-N
XLogP4.00
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile
CID 135114998
4-(2,2-dimethylmorpholin-4-yl)-N-ethyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114564198
6-methoxy-1'-(3-methyl-2-pyridinyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135103863
1'-(4,5-dimethylpyridazin-3-yl)-6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 164692142
1-[2-(ethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-ol
CID 114563784
6-methoxy-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163306429
4-[(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-2-methyl-1H-pyrimidin-6-one
CID 163313269
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 135105422
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
6-methoxy-1'-[4-(methoxymethyl)piperidin-1-yl]sulfonylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163312867

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 163311616) is N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine is CCNc1nc(N2CCC3(CC2)OCCc2cc(OC)ccc23)cc(C(F)(F)F)n1.
What is the InChIKey of N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OOZZGGNJVASBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-3-25-19-26-17(21(22,23)24)13-18(27-19)28-9-7-20(8-10-28)16-5-4-15(29-2)12-14(16)6-11-30-20/h4-5,12-13H,3,6-11H2,1-2H3,(H,25,26,27).
What are the key properties of N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 422.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163311616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).