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

C24H23N7O3S2 — CID 166629819

IUPAC2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H23N7O3S2/c1-14-7-6-8-15(9-14)13-35-23-26-20(16-10-18(32-3)21(34-5)19(11-16)33-4)17(12-25)22(27-23)36-24-28-29-30-31(24)2/h6-11H,13H2,1-5H3
InChIKeyDHPMOZSRLIZVTN-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.32
Rot. Bonds9

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

2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166629819) has the molecular formula C24H23N7O3S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166629819
Molecular FormulaC24H23N7O3S2
Molecular Weight521.63 g/mol
Exact Mass521.13
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C24H23N7O3S2/c1-14-7-6-8-15(9-14)13-35-23-26-20(16-10-18(32-3)21(34-5)19(11-16)33-4)17(12-25)22(27-23)36-24-28-29-30-31(24)2/h6-11H,13H2,1-5H3
InChIKeyDHPMOZSRLIZVTN-UHFFFAOYSA-N
XLogP4.32
TPSA120.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166629819) is 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3cccc(C)c3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is DHPMOZSRLIZVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3S2/c1-14-7-6-8-15(9-14)13-35-23-26-20(16-10-18(32-3)21(34-5)19(11-16)33-4)17(12-25)22(27-23)36-24-28-29-30-31(24)2/h6-11H,13H2,1-5H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 521.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166629819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).