2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C24H19F3N4O3S — CID 118733317

IUPAC2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C24H19F3N4O3S/c1-5-9-35-23-30-20(14-10-18(32-2)21(34-4)19(11-14)33-3)17(13-28)22(31-23)29-16-8-6-7-15(12-16)24(25,26)27/h1,6-8,10-12H,9H2,2-4H3,(H,29,30,31)
InChIKeyNBIWBABYQYODCS-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.53
Rot. Bonds8

About 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 118733317) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID118733317
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C24H19F3N4O3S/c1-5-9-35-23-30-20(14-10-18(32-2)21(34-4)19(11-14)33-3)17(13-28)22(31-23)29-16-8-6-7-15(12-16)24(25,26)27/h1,6-8,10-12H,9H2,2-4H3,(H,29,30,31)
InChIKeyNBIWBABYQYODCS-UHFFFAOYSA-N
XLogP5.53
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 118733317) is 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is NBIWBABYQYODCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-5-9-35-23-30-20(14-10-18(32-2)21(34-4)19(11-14)33-3)17(13-28)22(31-23)29-16-8-6-7-15(12-16)24(25,26)27/h1,6-8,10-12H,9H2,2-4H3,(H,29,30,31).
What are the key properties of 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 500.50 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118733317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).