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

C23H20ClN7O3S2 — CID 163196277

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H20ClN7O3S2/c1-31-23(28-29-30-31)36-21-16(11-25)19(14-9-17(32-2)20(34-4)18(10-14)33-3)26-22(27-21)35-12-13-5-7-15(24)8-6-13/h5-10H,12H2,1-4H3
InChIKeyZKZPHQPTGZBOHB-UHFFFAOYSA-N
MW542.05 g/mol
LogP4.66
Rot. Bonds9

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

2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 163196277) has the molecular formula C23H20ClN7O3S2 and a molecular weight of 542.05 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID163196277
Molecular FormulaC23H20ClN7O3S2
Molecular Weight542.05 g/mol
Exact Mass541.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H20ClN7O3S2/c1-31-23(28-29-30-31)36-21-16(11-25)19(14-9-17(32-2)20(34-4)18(10-14)33-3)26-22(27-21)35-12-13-5-7-15(24)8-6-13/h5-10H,12H2,1-4H3
InChIKeyZKZPHQPTGZBOHB-UHFFFAOYSA-N
XLogP4.66
TPSA120.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 163196277) is 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc(Cl)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is ZKZPHQPTGZBOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3S2/c1-31-23(28-29-30-31)36-21-16(11-25)19(14-9-17(32-2)20(34-4)18(10-14)33-3)26-22(27-21)35-12-13-5-7-15(24)8-6-13/h5-10H,12H2,1-4H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 542.05 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 163196277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).