[1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate

C38H25F3N2O5S — CID 174818286

IUPAC[1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate
SMILESCS(=O)c1ccc(C2(OC(=O)c3cncnc3)C(=O)C(Cc3cccc(C(F)(F)F)c3)C(=O)c3c2ccc2c3ccc3ccccc32)cc1
InChIInChI=1S/C38H25F3N2O5S/c1-49(47)27-12-10-25(11-13-27)37(48-36(46)24-19-42-21-43-20-24)32-16-15-29-28-8-3-2-6-23(28)9-14-30(29)33(32)34(44)31(35(37)45)18-22-5-4-7-26(17-22)38(39,40)41/h2-17,19-21,31H,18H2,1H3
InChIKeyJGMVVVXRUCQBFX-UHFFFAOYSA-N
MW678.69 g/mol
LogP7.26
Rot. Bonds6

About [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate

[1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate (PubChem CID 174818286) has the molecular formula C38H25F3N2O5S and a molecular weight of 678.69 g/mol. Its IUPAC name is [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate
PubChem CID174818286
Molecular FormulaC38H25F3N2O5S
Molecular Weight678.69 g/mol
Exact Mass678.14
IUPAC Name[1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate
SMILESCS(=O)c1ccc(C2(OC(=O)c3cncnc3)C(=O)C(Cc3cccc(C(F)(F)F)c3)C(=O)c3c2ccc2c3ccc3ccccc32)cc1
InChIInChI=1S/C38H25F3N2O5S/c1-49(47)27-12-10-25(11-13-27)37(48-36(46)24-19-42-21-43-20-24)32-16-15-29-28-8-3-2-6-23(28)9-14-30(29)33(32)34(44)31(35(37)45)18-22-5-4-7-26(17-22)38(39,40)41/h2-17,19-21,31H,18H2,1H3
InChIKeyJGMVVVXRUCQBFX-UHFFFAOYSA-N
XLogP7.26
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,3,3-tris[[3-(trifluoromethyl)phenyl]methyl]-1H-inden-2-one
CID 91147150
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CID 174480920
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
N-cyclopropyl-N-(1,2,3,4-tetrahydrochrysen-4-yl)-3-(trifluoromethyl)benzamide
CID 174881497
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
(5S,8S,11S)-5-[(3-methylphenyl)methyl]-8-(pyridin-3-ylmethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-2,6,9,12-tetrazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-3,7,10,13-tetrone
CID 177095104
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447239
[3-(trifluoromethyl)phenyl]methyl 4-ethylpyrimidine-5-carboxylate
CID 166189729
5-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-3-carboxylic acid
CID 63851691
1-[(3S)-3-[ethyl(naphthalen-1-yl)amino]pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 68512754
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate?
The IUPAC name of [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate (CID 174818286) is [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate.
What is the SMILES notation for [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate?
The canonical SMILES for [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate is CS(=O)c1ccc(C2(OC(=O)c3cncnc3)C(=O)C(Cc3cccc(C(F)(F)F)c3)C(=O)c3c2ccc2c3ccc3ccccc32)cc1.
What is the InChIKey of [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate?
The InChIKey is JGMVVVXRUCQBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F3N2O5S/c1-49(47)27-12-10-25(11-13-27)37(48-36(46)24-19-42-21-43-20-24)32-16-15-29-28-8-3-2-6-23(28)9-14-30(29)33(32)34(44)31(35(37)45)18-22-5-4-7-26(17-22)38(39,40)41/h2-17,19-21,31H,18H2,1H3.
What are the key properties of [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate?
[1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate has a molecular weight of 678.69 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfinylphenyl)-2,4-dioxo-3-[[3-(trifluoromethyl)phenyl]methyl]chrysen-1-yl] pyrimidine-5-carboxylate is sourced from PubChem (CID 174818286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).