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

C26H27ClN8O3S2 — CID 166631729

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C26H27ClN8O3S2/c1-34(2)10-11-35-26(31-32-33-35)40-24-19(14-28)22(17-12-20(36-3)23(38-5)21(13-17)37-4)29-25(30-24)39-15-16-6-8-18(27)9-7-16/h6-9,12-13H,10-11,15H2,1-5H3
InChIKeyQWVCEWHJNIBKMQ-UHFFFAOYSA-N
MW599.14 g/mol
LogP4.69
Rot. Bonds12

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

2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166631729) has the molecular formula C26H27ClN8O3S2 and a molecular weight of 599.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166631729
Molecular FormulaC26H27ClN8O3S2
Molecular Weight599.14 g/mol
Exact Mass598.13
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C26H27ClN8O3S2/c1-34(2)10-11-35-26(31-32-33-35)40-24-19(14-28)22(17-12-20(36-3)23(38-5)21(13-17)37-4)29-25(30-24)39-15-16-6-8-18(27)9-7-16/h6-9,12-13H,10-11,15H2,1-5H3
InChIKeyQWVCEWHJNIBKMQ-UHFFFAOYSA-N
XLogP4.69
TPSA124.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166631729) is 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is QWVCEWHJNIBKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O3S2/c1-34(2)10-11-35-26(31-32-33-35)40-24-19(14-28)22(17-12-20(36-3)23(38-5)21(13-17)37-4)29-25(30-24)39-15-16-6-8-18(27)9-7-16/h6-9,12-13H,10-11,15H2,1-5H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 599.14 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166631729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).