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

C22H14ClN5O2S2 — CID 90654619

IUPAC4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3Cl)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14ClN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
InChIKeyLCLVYMVXYKMJJX-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.40
Rot. Bonds5

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

4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (PubChem CID 90654619) has the molecular formula C22H14ClN5O2S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
PubChem CID90654619
Molecular FormulaC22H14ClN5O2S2
Molecular Weight479.97 g/mol
Exact Mass479.03
IUPAC Name4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(SCc2csc(-c3ccccc3Cl)n2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14ClN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28)
InChIKeyLCLVYMVXYKMJJX-UHFFFAOYSA-N
XLogP5.40
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654602
4-Amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carbonitrile
CID 90654606
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654607
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654611
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654612
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654613
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654614
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654615
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654616
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(4-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654617
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654618

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile (CID 90654619) is 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-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-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccccc3Cl)n2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
The InChIKey is LCLVYMVXYKMJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O2S2/c23-16-4-2-1-3-14(16)21-26-13(9-31-21)10-32-22-27-19(15(8-24)20(25)28-22)12-5-6-17-18(7-12)30-11-29-17/h1-7,9H,10-11H2,(H2,25,27,28).
What are the key properties of 4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile?
4-amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile has a molecular weight of 479.97 g/mol, XLogP of 5.40, 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-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).