N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine

C11H16F3N3O — CID 83195828

IUPACN-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine
SMILESCNCc1cnc(OCCCC(F)(F)F)nc1C
InChIInChI=1S/C11H16F3N3O/c1-8-9(6-15-2)7-16-10(17-8)18-5-3-4-11(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeyQXEKCWMIODEKBL-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.23
Rot. Bonds6

About N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine

N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine (PubChem CID 83195828) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine
PubChem CID83195828
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC NameN-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine
SMILESCNCc1cnc(OCCCC(F)(F)F)nc1C
InChIInChI=1S/C11H16F3N3O/c1-8-9(6-15-2)7-16-10(17-8)18-5-3-4-11(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeyQXEKCWMIODEKBL-UHFFFAOYSA-N
XLogP2.23
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5-Dimethylpyrimidin-2-amine
CID 231290
4-(Trifluoromethyl)-5-methylpyrimidin-2-amine
CID 10773633
5-Ethyl-2-methoxy-4-(trifluoromethyl)pyrimidine
CID 21600911
2-[2-[(4,5-Dimethylpyrimidin-2-yl)amino]ethoxy]ethanol
CID 75436307
2-Propan-2-yloxy-4-(trifluoromethyl)pyrimidine
CID 17818253
5-Methyl-4-trifluoromethyl-pyrimidine
CID 22095078
4-Methyl-5-(trifluoromethyl)pyrimidine
CID 53890004
1-[2-(2,2,2-Trifluoroethoxy)pyrimidin-5-yl]ethanamine
CID 58629018
N,N,5-trimethyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 58923304
2-(4,4-Dimethylpentoxy)-4-(trifluoromethyl)pyrimidine
CID 59026288
2-(2,2-Difluoroethoxy)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 59487097
2-(2,2,2-Trifluoro-ethoxy)-6,7-dihydro-5H-pyrrolo[3,4-D]pyrimidine
CID 59487099

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine?
The IUPAC name of N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine (CID 83195828) is N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine is CNCc1cnc(OCCCC(F)(F)F)nc1C.
What is the InChIKey of N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine?
The InChIKey is QXEKCWMIODEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-8-9(6-15-2)7-16-10(17-8)18-5-3-4-11(12,13)14/h7,15H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine?
N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine has a molecular weight of 263.26 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 83195828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).