methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

C20H18F3N5S2 — CID 143604344

IUPACmethylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCSc1ccccc1.Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(N)sc2n1
InChIInChI=1S/C13H10F3N5S.C7H8S/c1-6-18-10(9-11(19-6)22-12(17)21-9)20-8-4-2-7(3-5-8)13(14,15)16;1-8-7-5-3-2-4-6-7/h2-5H,1H3,(H2,17,21)(H,18,19,20);2-6H,1H3
InChIKeyCGTOYVKXKLVUMF-UHFFFAOYSA-N
MW449.53 g/mol
LogP6.15
Rot. Bonds3

About methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine

methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (PubChem CID 143604344) has the molecular formula C20H18F3N5S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Namemethylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
PubChem CID143604344
Molecular FormulaC20H18F3N5S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Namemethylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
SMILESCSc1ccccc1.Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(N)sc2n1
InChIInChI=1S/C13H10F3N5S.C7H8S/c1-6-18-10(9-11(19-6)22-12(17)21-9)20-8-4-2-7(3-5-8)13(14,15)16;1-8-7-5-3-2-4-6-7/h2-5H,1H3,(H2,17,21)(H,18,19,20);2-6H,1H3
InChIKeyCGTOYVKXKLVUMF-UHFFFAOYSA-N
XLogP6.15
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760
5-cyclohexyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87596619
7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
CID 143604327
2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883351
5-N-(3-morpholin-4-ylpropyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,5,7-triamine
CID 143604311
2-N-(2,6-dichlorophenyl)-5-methyl-7-N-[5-(trifluoromethyl)-2-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883398
4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
CID 80725954
5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780941
CID 123750180
CID 123750180
2-[(2,6-dichlorophenyl)methyl]-5-N-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 143821795
2-N-(2-iodophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 89302742
5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780439

Frequently Asked Questions

What is the IUPAC name of methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The IUPAC name of methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine (CID 143604344) is methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine.
What is the SMILES notation for methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The canonical SMILES for methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is CSc1ccccc1.Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2nc(N)sc2n1.
What is the InChIKey of methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
The InChIKey is CGTOYVKXKLVUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5S.C7H8S/c1-6-18-10(9-11(19-6)22-12(17)21-9)20-8-4-2-7(3-5-8)13(14,15)16;1-8-7-5-3-2-4-6-7/h2-5H,1H3,(H2,17,21)(H,18,19,20);2-6H,1H3.
What are the key properties of methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine?
methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine has a molecular weight of 449.53 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 143604344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).