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

C23H17N5O2S2 — CID 90654613

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1
InChIInChI=1S/C23H17N5O2S2/c1-13-2-4-14(5-3-13)22-26-16(10-31-22)11-32-23-27-20(17(9-24)21(25)28-23)15-6-7-18-19(8-15)30-12-29-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
InChIKeyQDTBMOAPCLYBMN-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.05
Rot. Bonds5

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

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654613) has the molecular formula C23H17N5O2S2 and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID90654613
Molecular FormulaC23H17N5O2S2
Molecular Weight459.56 g/mol
Exact Mass459.08
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1
InChIInChI=1S/C23H17N5O2S2/c1-13-2-4-14(5-3-13)22-26-16(10-31-22)11-32-23-27-20(17(9-24)21(25)28-23)15-6-7-18-19(8-15)30-12-29-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28)
InChIKeyQDTBMOAPCLYBMN-UHFFFAOYSA-N
XLogP5.05
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenoxy)ethan-1-Ol
CID 60202391
2,2'-((4-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-1,2-Phenylene)bis(Oxy))bis(Ethan-1-Ol)
CID 60202413
1-[5-(4-{[(4,6-Diaminopyrimidin-2-Yl)sulfanyl]methyl}-5-Propyl-1,3-Thiazol-2-Yl)-2-Methoxyphenoxy]-2-Methylpropan-2-Ol
CID 71710912
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
5-(4-(((4,6-Diaminopyrimidin-2-Yl)thio)methyl)-5-Propylthiazol-2-Yl)-2-Methoxyphenol
CID 73292861
2-({[2-(4-Ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)pyrimidine-4,6-diamine
CID 38570018
(R)-2-((1-(2-(3-(2-Fluoroethoxy)-4-Methoxyphenyl)-5-Methylthiazol-4-Yl)ethyl)thio)pyrimidine-4,6-Diamine
CID 86223071
3-[5-[4-[(4,6-Diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 73292862
1-[5-[4-[(4,6-Diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol
CID 73292863

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654613) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-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-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(CSc3nc(N)c(C#N)c(-c4ccc5c(c4)OCO5)n3)cs2)cc1.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is QDTBMOAPCLYBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S2/c1-13-2-4-14(5-3-13)22-26-16(10-31-22)11-32-23-27-20(17(9-24)21(25)28-23)15-6-7-18-19(8-15)30-12-29-18/h2-8,10H,11-12H2,1H3,(H2,25,27,28).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 459.56 g/mol, XLogP of 5.05, 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-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).