chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine

C17H17ClF3N3S — CID 155686412

IUPACchloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCl.Cc1nc(NCc2cccc(C(F)(F)F)c2)c2sc(C)cc2n1
InChIInChI=1S/C16H14F3N3S.CH3Cl/c1-9-6-13-14(23-9)15(22-10(2)21-13)20-8-11-4-3-5-12(7-11)16(17,18)19;1-2/h3-7H,8H2,1-2H3,(H,20,21,22);1H3
InChIKeyOQKZNFQZEJHQAT-UHFFFAOYSA-N
MW387.86 g/mol
LogP5.79
Rot. Bonds3

About chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine

chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 155686412) has the molecular formula C17H17ClF3N3S and a molecular weight of 387.86 g/mol. Its IUPAC name is chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Namechloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID155686412
Molecular FormulaC17H17ClF3N3S
Molecular Weight387.86 g/mol
Exact Mass387.08
IUPAC Namechloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCl.Cc1nc(NCc2cccc(C(F)(F)F)c2)c2sc(C)cc2n1
InChIInChI=1S/C16H14F3N3S.CH3Cl/c1-9-6-13-14(23-9)15(22-10(2)21-13)20-8-11-4-3-5-12(7-11)16(17,18)19;1-2/h3-7H,8H2,1-2H3,(H,20,21,22);1H3
InChIKeyOQKZNFQZEJHQAT-UHFFFAOYSA-N
XLogP5.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.86
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146944
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 75358121
5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 167153847
6-(2-methoxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146165
4,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazolo[5,4-b]pyridin-3-amine
CID 16674346
6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 101365146
6-chloro-5-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 63729574
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
7-methoxy-6-(1-methoxybutan-2-yloxy)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146197
6-(2-cyclopropyloxyethoxy)-2-methyl-7-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 170146747
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372

Frequently Asked Questions

What is the IUPAC name of chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (CID 155686412) is chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is CCl.Cc1nc(NCc2cccc(C(F)(F)F)c2)c2sc(C)cc2n1.
What is the InChIKey of chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is OQKZNFQZEJHQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3S.CH3Cl/c1-9-6-13-14(23-9)15(22-10(2)21-13)20-8-11-4-3-5-12(7-11)16(17,18)19;1-2/h3-7H,8H2,1-2H3,(H,20,21,22);1H3.
What are the key properties of chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 387.86 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 155686412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).