2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one

C35H28F3N5O2S — CID 172794593

IUPAC2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one
SMILESCCSc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C35H28F3N5O2S/c1-2-46-33-39-30(22-32(44)43(33)28-18-20-29(21-19-28)45-24-34(36,37)38)31-23-42(41-40-31)35(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-23H,2,24H2,1H3
InChIKeyQAJHZNYGMVKSKE-UHFFFAOYSA-N
MW639.70 g/mol
LogP7.38
Rot. Bonds10

About 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one

2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one (PubChem CID 172794593) has the molecular formula C35H28F3N5O2S and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one
PubChem CID172794593
Molecular FormulaC35H28F3N5O2S
Molecular Weight639.70 g/mol
Exact Mass639.19
IUPAC Name2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one
SMILESCCSc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C35H28F3N5O2S/c1-2-46-33-39-30(22-32(44)43(33)28-18-20-29(21-19-28)45-24-34(36,37)38)31-23-42(41-40-31)35(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-23H,2,24H2,1H3
InChIKeyQAJHZNYGMVKSKE-UHFFFAOYSA-N
XLogP7.38
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.70
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one (CID 172794593) is 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one is CCSc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nn2)cc(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one?
The InChIKey is QAJHZNYGMVKSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N5O2S/c1-2-46-33-39-30(22-32(44)43(33)28-18-20-29(21-19-28)45-24-34(36,37)38)31-23-42(41-40-31)35(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-23H,2,24H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one?
2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one has a molecular weight of 639.70 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-[4-(2,2,2-trifluoroethoxy)phenyl]-6-(1-trityltriazol-4-yl)pyrimidin-4-one is sourced from PubChem (CID 172794593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).