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

C27H27F3N8O3S2 — CID 166626804

IUPAC4-[1-[2-(dimethylamino)ethyl]tetrazol-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(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C27H27F3N8O3S2/c1-37(2)10-11-38-26(34-35-36-38)43-24-19(14-31)22(17-12-20(39-3)23(41-5)21(13-17)40-4)32-25(33-24)42-15-16-6-8-18(9-7-16)27(28,29)30/h6-9,12-13H,10-11,15H2,1-5H3
InChIKeyACCBUOUJGNPCSS-UHFFFAOYSA-N
MW632.69 g/mol
LogP5.05
Rot. Bonds12

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

4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166626804) has the molecular formula C27H27F3N8O3S2 and a molecular weight of 632.69 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166626804
Molecular FormulaC27H27F3N8O3S2
Molecular Weight632.69 g/mol
Exact Mass632.16
IUPAC Name4-[1-[2-(dimethylamino)ethyl]tetrazol-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(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C27H27F3N8O3S2/c1-37(2)10-11-38-26(34-35-36-38)43-24-19(14-31)22(17-12-20(39-3)23(41-5)21(13-17)40-4)32-25(33-24)42-15-16-6-8-18(9-7-16)27(28,29)30/h6-9,12-13H,10-11,15H2,1-5H3
InChIKeyACCBUOUJGNPCSS-UHFFFAOYSA-N
XLogP5.05
TPSA124.10 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.69
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166626804) is 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]tetrazol-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(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is ACCBUOUJGNPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3S2/c1-37(2)10-11-38-26(34-35-36-38)43-24-19(14-31)22(17-12-20(39-3)23(41-5)21(13-17)40-4)32-25(33-24)42-15-16-6-8-18(9-7-16)27(28,29)30/h6-9,12-13H,10-11,15H2,1-5H3.
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 632.69 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166626804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).