2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C25H22N4O3S3 — CID 166628025

IUPAC2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)cs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H22N4O3S3/c1-15-13-34-25(27-15)35-23-18(12-26)21(17-10-19(30-2)22(32-4)20(11-17)31-3)28-24(29-23)33-14-16-8-6-5-7-9-16/h5-11,13H,14H2,1-4H3
InChIKeySKBDPTXFCQDLCJ-UHFFFAOYSA-N
MW522.68 g/mol
LogP6.25
Rot. Bonds9

About 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166628025) has the molecular formula C25H22N4O3S3 and a molecular weight of 522.68 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166628025
Molecular FormulaC25H22N4O3S3
Molecular Weight522.68 g/mol
Exact Mass522.09
IUPAC Name2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)cs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H22N4O3S3/c1-15-13-34-25(27-15)35-23-18(12-26)21(17-10-19(30-2)22(32-4)20(11-17)31-3)28-24(29-23)33-14-16-8-6-5-7-9-16/h5-11,13H,14H2,1-4H3
InChIKeySKBDPTXFCQDLCJ-UHFFFAOYSA-N
XLogP6.25
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(1-Methyltetrazol-5-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155519438
2-Amino-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626065
5-(4-methoxyphenyl)-N,N-dimethyl-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-amine
CID 71450717
4-Amino-6-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-4-ylmethylsulfanyl)pyrimidine-5-carbonitrile
CID 90654601
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-iodophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654617
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654620
4-Amino-6-(1,3-benzodioxol-5-yl)-2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 90654621

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166628025) is 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nc(C)cs3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is SKBDPTXFCQDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S3/c1-15-13-34-25(27-15)35-23-18(12-26)21(17-10-19(30-2)22(32-4)20(11-17)31-3)28-24(29-23)33-14-16-8-6-5-7-9-16/h5-11,13H,14H2,1-4H3.
What are the key properties of 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 522.68 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166628025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).