2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C24H23N7O4S2 — CID 166626271

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(CSc2nc(Sc3nnnn3C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C24H23N7O4S2/c1-31-24(28-29-30-31)37-22-17(12-25)20(15-10-18(33-3)21(35-5)19(11-15)34-4)26-23(27-22)36-13-14-6-8-16(32-2)9-7-14/h6-11H,13H2,1-5H3
InChIKeyOAODDEWCCAQYKJ-UHFFFAOYSA-N
MW537.63 g/mol
LogP4.02
Rot. Bonds10

About 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166626271) has the molecular formula C24H23N7O4S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166626271
Molecular FormulaC24H23N7O4S2
Molecular Weight537.63 g/mol
Exact Mass537.13
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(CSc2nc(Sc3nnnn3C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C24H23N7O4S2/c1-31-24(28-29-30-31)37-22-17(12-25)20(15-10-18(33-3)21(35-5)19(11-15)34-4)26-23(27-22)36-13-14-6-8-16(32-2)9-7-14/h6-11H,13H2,1-5H3
InChIKeyOAODDEWCCAQYKJ-UHFFFAOYSA-N
XLogP4.02
TPSA130.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(4-methoxyphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166631628
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(3-methylphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166633734
2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629971
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
2-prop-2-enylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166632203
2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 166629757
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 1475700
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide
CID 86566976
1-methyl-5-[4-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]tetrazole
CID 59430243
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166626271) is 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1ccc(CSc2nc(Sc3nnnn3C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is OAODDEWCCAQYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4S2/c1-31-24(28-29-30-31)37-22-17(12-25)20(15-10-18(33-3)21(35-5)19(11-15)34-4)26-23(27-22)36-13-14-6-8-16(32-2)9-7-14/h6-11H,13H2,1-5H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 537.63 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166626271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).