2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C26H28N8O3S2 — CID 166633272

IUPAC2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C26H28N8O3S2/c1-33(2)11-12-34-26(30-31-32-34)39-24-19(15-27)22(18-13-20(35-3)23(37-5)21(14-18)36-4)28-25(29-24)38-16-17-9-7-6-8-10-17/h6-10,13-14H,11-12,16H2,1-5H3
InChIKeyFWMNXMOHYXQHEY-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.03
Rot. Bonds12

About 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166633272) has the molecular formula C26H28N8O3S2 and a molecular weight of 564.70 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166633272
Molecular FormulaC26H28N8O3S2
Molecular Weight564.70 g/mol
Exact Mass564.17
IUPAC Name2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C26H28N8O3S2/c1-33(2)11-12-34-26(30-31-32-34)39-24-19(15-27)22(18-13-20(35-3)23(37-5)21(14-18)36-4)28-25(29-24)38-16-17-9-7-6-8-10-17/h6-10,13-14H,11-12,16H2,1-5H3
InChIKeyFWMNXMOHYXQHEY-UHFFFAOYSA-N
XLogP4.03
TPSA124.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166633272) is 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccccc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is FWMNXMOHYXQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3S2/c1-33(2)11-12-34-26(30-31-32-34)39-24-19(15-27)22(18-13-20(35-3)23(37-5)21(14-18)36-4)28-25(29-24)38-16-17-9-7-6-8-10-17/h6-10,13-14H,11-12,16H2,1-5H3.
What are the key properties of 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 564.70 g/mol, XLogP of 4.03, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166633272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).