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

C21H19ClF3N5S2 — CID 143604327

IUPAC7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
SMILESCc1cccc(C)c1.Cc1nc(Nc2ccc(SC(F)(F)F)c(Cl)c2)c2nc(N)sc2n1
InChIInChI=1S/C13H9ClF3N5S2.C8H10/c1-5-19-10(9-11(20-5)23-12(18)22-9)21-6-2-3-8(7(14)4-6)24-13(15,16)17;1-7-4-3-5-8(2)6-7/h2-4H,1H3,(H2,18,22)(H,19,20,21);3-6H,1-2H3
InChIKeyVGNPJKLYJLIUDV-UHFFFAOYSA-N
MW498.00 g/mol
LogP7.29
Rot. Bonds3

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

7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene (PubChem CID 143604327) has the molecular formula C21H19ClF3N5S2 and a molecular weight of 498.00 g/mol. Its IUPAC name is 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene.

Molecular Properties

Compound Name7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
PubChem CID143604327
Molecular FormulaC21H19ClF3N5S2
Molecular Weight498.00 g/mol
Exact Mass497.07
IUPAC Name7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
SMILESCc1cccc(C)c1.Cc1nc(Nc2ccc(SC(F)(F)F)c(Cl)c2)c2nc(N)sc2n1
InChIInChI=1S/C13H9ClF3N5S2.C8H10/c1-5-19-10(9-11(20-5)23-12(18)22-9)21-6-2-3-8(7(14)4-6)24-13(15,16)17;1-7-4-3-5-8(2)6-7/h2-4H,1H3,(H2,18,22)(H,19,20,21);3-6H,1-2H3
InChIKeyVGNPJKLYJLIUDV-UHFFFAOYSA-N
XLogP7.29
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methylsulfanylbenzene;5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 143604344
7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646409
5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760
2-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87781925
5-(2-chlorophenyl)-7-N-[4-(trifluoromethylsulfonyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780941
2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile
CID 42642252
7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dichlorophenyl)-5-(2-propan-2-ylpyrrolidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646527
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
5-(2,6-dimethylphenyl)-7-N-(4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780439
N-(3-chloro-4-fluorophenyl)-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 35475136
N-(3,4-dichlorophenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 80926306
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

Frequently Asked Questions

What is the IUPAC name of 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene?
The IUPAC name of 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene (CID 143604327) is 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene.
What is the SMILES notation for 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene?
The canonical SMILES for 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene is Cc1cccc(C)c1.Cc1nc(Nc2ccc(SC(F)(F)F)c(Cl)c2)c2nc(N)sc2n1.
What is the InChIKey of 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene?
The InChIKey is VGNPJKLYJLIUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N5S2.C8H10/c1-5-19-10(9-11(20-5)23-12(18)22-9)21-6-2-3-8(7(14)4-6)24-13(15,16)17;1-7-4-3-5-8(2)6-7/h2-4H,1H3,(H2,18,22)(H,19,20,21);3-6H,1-2H3.
What are the key properties of 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene?
7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene has a molecular weight of 498.00 g/mol, XLogP of 7.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene is sourced from PubChem (CID 143604327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).