N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C16H22F3N3O2 — CID 70707369

IUPACN-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(C(F)(F)F)nc(CNC2CCOC3(CCOCC3)C2)n1
InChIInChI=1S/C16H22F3N3O2/c1-11-8-13(16(17,18)19)22-14(21-11)10-20-12-2-5-24-15(9-12)3-6-23-7-4-15/h8,12,20H,2-7,9-10H2,1H3
InChIKeyMYGMJSXVBRTGGN-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.62
Rot. Bonds3

About N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70707369) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70707369
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC NameN-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(C(F)(F)F)nc(CNC2CCOC3(CCOCC3)C2)n1
InChIInChI=1S/C16H22F3N3O2/c1-11-8-13(16(17,18)19)22-14(21-11)10-20-12-2-5-24-15(9-12)3-6-23-7-4-15/h8,12,20H,2-7,9-10H2,1H3
InChIKeyMYGMJSXVBRTGGN-UHFFFAOYSA-N
XLogP2.62
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903616
N-[(3-methyl-2-pyridinyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903039
(4R)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578160
(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578908
(4S)-N-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96580007
(5S,9R)-N-[(2,4,6-trimethylphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 97255391
(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96581992
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719
N-[(5-methylpyrazin-2-yl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79903420
(4S)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578367
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxaspiro[5.5]undecan-4-amine
CID 79895206
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616

Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70707369) is N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1cc(C(F)(F)F)nc(CNC2CCOC3(CCOCC3)C2)n1.
What is the InChIKey of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is MYGMJSXVBRTGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-11-8-13(16(17,18)19)22-14(21-11)10-20-12-2-5-24-15(9-12)3-6-23-7-4-15/h8,12,20H,2-7,9-10H2,1H3.
What are the key properties of N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 345.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 70707369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).