2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C23H21N7O3S2 — CID 166627756

IUPAC2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H21N7O3S2/c1-30-23(27-28-29-30)35-21-16(12-24)19(15-10-17(31-2)20(33-4)18(11-15)32-3)25-22(26-21)34-13-14-8-6-5-7-9-14/h5-11H,13H2,1-4H3
InChIKeyWMVLYUNNEMHXRY-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.01
Rot. Bonds9

About 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166627756) has the molecular formula C23H21N7O3S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166627756
Molecular FormulaC23H21N7O3S2
Molecular Weight507.60 g/mol
Exact Mass507.11
IUPAC Name2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H21N7O3S2/c1-30-23(27-28-29-30)35-21-16(12-24)19(15-10-17(31-2)20(33-4)18(11-15)32-3)25-22(26-21)34-13-14-8-6-5-7-9-14/h5-11H,13H2,1-4H3
InChIKeyWMVLYUNNEMHXRY-UHFFFAOYSA-N
XLogP4.01
TPSA120.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
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
2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 166629757
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-[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
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 1475700
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-methyltetrazole
CID 8594550
4-(benzylamino)-2-benzylsulfanyl-6-(4-methylphenyl)pyrimidine-5-carbonitrile
CID 2767509
4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 164517381

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166627756) is 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is WMVLYUNNEMHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S2/c1-30-23(27-28-29-30)35-21-16(12-24)19(15-10-17(31-2)20(33-4)18(11-15)32-3)25-22(26-21)34-13-14-8-6-5-7-9-14/h5-11H,13H2,1-4H3.
What are the key properties of 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 507.60 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166627756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).