4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile

C23H14F3N5O2S2 — CID 90654621

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H14F3N5O2S2/c24-23(25,26)14-4-1-12(2-5-14)21-29-15(9-34-21)10-35-22-30-19(16(8-27)20(28)31-22)13-3-6-17-18(7-13)33-11-32-17/h1-7,9H,10-11H2,(H2,28,30,31)
InChIKeyZQBIHEDZEQXQCA-UHFFFAOYSA-N
MW513.53 g/mol
LogP5.76
Rot. Bonds5

About 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654621) has the molecular formula C23H14F3N5O2S2 and a molecular weight of 513.53 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID90654621
Molecular FormulaC23H14F3N5O2S2
Molecular Weight513.53 g/mol
Exact Mass513.05
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H14F3N5O2S2/c24-23(25,26)14-4-1-12(2-5-14)21-29-15(9-34-21)10-35-22-30-19(16(8-27)20(28)31-22)13-3-6-17-18(7-13)33-11-32-17/h1-7,9H,10-11H2,(H2,28,30,31)
InChIKeyZQBIHEDZEQXQCA-UHFFFAOYSA-N
XLogP5.76
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Methyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 60194750
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 60202621
2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 72706086
2-[({5-Ethyl-2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4-Yl}methyl)sulfanyl]pyrimidine-4,6-Diamine
CID 72706087
(R)-2-((1-(2-(3-(2-Fluoroethoxy)-4-Methoxyphenyl)-5-Methylthiazol-4-Yl)ethyl)thio)pyrimidine-4,6-Diamine
CID 86223071
2-[[2-[4-(2-Fluoroethoxy)-3-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 73292864
2-[[2-[4-Ethoxy-3-(2-fluoroethoxy)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 73293028
2-[[2-[3-(3-Fluoropropoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 73293187
2-[1-[2-[3-(2-Fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
CID 117889828
2-[1-[2-[3-(2-Fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]pyrimidine-4,6-diamine
CID 117890462
4-Amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
CID 90654601
4-Amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654606

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654621) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is ZQBIHEDZEQXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O2S2/c24-23(25,26)14-4-1-12(2-5-14)21-29-15(9-34-21)10-35-22-30-19(16(8-27)20(28)31-22)13-3-6-17-18(7-13)33-11-32-17/h1-7,9H,10-11H2,(H2,28,30,31).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 513.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).