2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine

C21H12Cl3F3N4S2 — CID 159290660

IUPAC2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine
SMILESCc1cc2nc(Cl)nc(-c3cccc(C(F)(F)F)c3)c2s1.Cc1cc2nc(Cl)nc(Cl)c2s1
InChIInChI=1S/C14H8ClF3N2S.C7H4Cl2N2S/c1-7-5-10-12(21-7)11(20-13(15)19-10)8-3-2-4-9(6-8)14(16,17)18;1-3-2-4-5(12-3)6(8)11-7(9)10-4/h2-6H,1H3;2H,1H3
InChIKeyLABOTIXJHLKRRB-UHFFFAOYSA-N
MW547.84 g/mol
LogP8.65
Rot. Bonds1

About 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine

2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine (PubChem CID 159290660) has the molecular formula C21H12Cl3F3N4S2 and a molecular weight of 547.84 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine
PubChem CID159290660
Molecular FormulaC21H12Cl3F3N4S2
Molecular Weight547.84 g/mol
Exact Mass545.95
IUPAC Name2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine
SMILESCc1cc2nc(Cl)nc(-c3cccc(C(F)(F)F)c3)c2s1.Cc1cc2nc(Cl)nc(Cl)c2s1
InChIInChI=1S/C14H8ClF3N2S.C7H4Cl2N2S/c1-7-5-10-12(21-7)11(20-13(15)19-10)8-3-2-4-9(6-8)14(16,17)18;1-3-2-4-5(12-3)6(8)11-7(9)10-4/h2-6H,1H3;2H,1H3
InChIKeyLABOTIXJHLKRRB-UHFFFAOYSA-N
XLogP8.65
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.84
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-benzothiophen-2-yl)-N,N-dimethylthieno[3,2-d]pyrimidin-2-amine
CID 44449668
4-Chloro-6-(4-fluorophenyl)thieno[3,2-d]pyrimidine
CID 622010
2,4-Dichlorobenzo[4,5]thieno[3,2-d]pyrimidine
CID 57970085
4-Chloro-2-(chloromethyl)-6-phenylthieno[3,2-d]pyrimidine
CID 165948298
2-(4-Fluoro-2-methylphenylamino)-4-chlorothieno-[3,2-d]pyrimidine
CID 10402158
4-Chloro-2-(4-chloro-3,5-difluorophenyl)thieno[3,2-d]pyrimidine
CID 11536975
4-Chloro-2-(2,4,6-trifluorophenyl)thieno[3,2-d]pyrimidine
CID 11709218
4-Chloro-2-(3,4,5-trifluorophenyl)thieno[3,2-d]pyrimidine
CID 11716390
2-[1-(7-Chloro-3-ethylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799868
2-[1-(7-Chloro-2-methylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799906
2-[1-(7-Chlorothieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 18799982
6-Phenyl-4-piperidin-1-yl-2-(trifluoromethyl)thieno[3,2-d]pyrimidine
CID 21129849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine (CID 159290660) is 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine is Cc1cc2nc(Cl)nc(-c3cccc(C(F)(F)F)c3)c2s1.Cc1cc2nc(Cl)nc(Cl)c2s1.
What is the InChIKey of 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine?
The InChIKey is LABOTIXJHLKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2S.C7H4Cl2N2S/c1-7-5-10-12(21-7)11(20-13(15)19-10)8-3-2-4-9(6-8)14(16,17)18;1-3-2-4-5(12-3)6(8)11-7(9)10-4/h2-6H,1H3;2H,1H3.
What are the key properties of 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine?
2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine has a molecular weight of 547.84 g/mol, XLogP of 8.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine;2,4-dichloro-6-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 159290660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).