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

C22H15N5O2S2 — CID 90654623

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h1-8,10H,11-12H2,(H2,24,26,27)
InChIKeyFHXGXMGJPBFGAL-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.74
Rot. Bonds5

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

4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654623) has the molecular formula C22H15N5O2S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID90654623
Molecular FormulaC22H15N5O2S2
Molecular Weight445.53 g/mol
Exact Mass445.07
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h1-8,10H,11-12H2,(H2,24,26,27)
InChIKeyFHXGXMGJPBFGAL-UHFFFAOYSA-N
XLogP4.74
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.74
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-Amino-6-(1,3-benzodioxol-5-yl)thieno[2,3-b]pyridine-2-carbonitrile
CID 943614
N-(1,3-benzodioxol-5-ylmethyl)-6-phenylthieno[3,2-d]pyrimidin-4-amine
CID 2809722

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654623) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-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-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccccc3)n2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is FHXGXMGJPBFGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2S2/c23-9-16-19(14-6-7-17-18(8-14)29-12-28-17)26-22(27-20(16)24)31-11-15-10-30-21(25-15)13-4-2-1-3-5-13/h1-8,10H,11-12H2,(H2,24,26,27).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 445.53 g/mol, XLogP of 4.74, 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-phenyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).