4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C25H19F3N4O3S3 — CID 166625997

IUPAC4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H19F3N4O3S3/c1-33-18-10-15(11-19(34-2)21(18)35-3)20-17(12-29)22(38-24-30-8-9-36-24)32-23(31-20)37-13-14-4-6-16(7-5-14)25(26,27)28/h4-11H,13H2,1-3H3
InChIKeyCQCIEYAZOQCXRX-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.96
Rot. Bonds9

About 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166625997) has the molecular formula C25H19F3N4O3S3 and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166625997
Molecular FormulaC25H19F3N4O3S3
Molecular Weight576.65 g/mol
Exact Mass576.06
IUPAC Name4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H19F3N4O3S3/c1-33-18-10-15(11-19(34-2)21(18)35-3)20-17(12-29)22(38-24-30-8-9-36-24)32-23(31-20)37-13-14-4-6-16(7-5-14)25(26,27)28/h4-11H,13H2,1-3H3
InChIKeyCQCIEYAZOQCXRX-UHFFFAOYSA-N
XLogP6.96
TPSA90.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethoxy-6-(5-(2-methylthiazol-4-yl)pyrimidin-4-yl)phenol
CID 3770949
2-{[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridin-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 9522373
4-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155521023
2-Prop-2-ynylsulfanyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155538332
2-Prop-2-ynylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155546102
4-(5-Aminothiophen-2-yl)sulfanyl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155557954
Dcn1-ubc12-IN-1
CID 163196274
Methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 166625262
2-[(4-Methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626804
2-Benzylsulfanyl-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627291
2-Benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166625997) is 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is CQCIEYAZOQCXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S3/c1-33-18-10-15(11-19(34-2)21(18)35-3)20-17(12-29)22(38-24-30-8-9-36-24)32-23(31-20)37-13-14-4-6-16(7-5-14)25(26,27)28/h4-11H,13H2,1-3H3.
What are the key properties of 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 576.65 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylsulfanyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166625997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).