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

C24H20F3N7O3S2 — CID 166634535

IUPAC4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H20F3N7O3S2/c1-34-23(31-32-33-34)39-21-16(11-28)19(14-9-17(35-2)20(37-4)18(10-14)36-3)29-22(30-21)38-12-13-5-7-15(8-6-13)24(25,26)27/h5-10H,12H2,1-4H3
InChIKeyCEMAPPGDKORLJQ-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.03
Rot. Bonds9

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

4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166634535) has the molecular formula C24H20F3N7O3S2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166634535
Molecular FormulaC24H20F3N7O3S2
Molecular Weight575.60 g/mol
Exact Mass575.10
IUPAC Name4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H20F3N7O3S2/c1-34-23(31-32-33-34)39-21-16(11-28)19(14-9-17(35-2)20(37-4)18(10-14)36-3)29-22(30-21)38-12-13-5-7-15(8-6-13)24(25,26)27/h5-10H,12H2,1-4H3
InChIKeyCEMAPPGDKORLJQ-UHFFFAOYSA-N
XLogP5.03
TPSA120.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166634535) is 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is CEMAPPGDKORLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3S2/c1-34-23(31-32-33-34)39-21-16(11-28)19(14-9-17(35-2)20(37-4)18(10-14)36-3)29-22(30-21)38-12-13-5-7-15(8-6-13)24(25,26)27/h5-10H,12H2,1-4H3.
What are the key properties of 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 575.60 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166634535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).