2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

C19H20F3N3O5 — CID 59416201

IUPAC2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESCCOCCCOc1nc2c(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C19H20F3N3O5/c1-2-28-8-3-9-29-18-24-16-14(10-15(26)23-16)17(27)25(18)12-4-6-13(7-5-12)30-11-19(20,21)22/h4-7H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyOTLBJPSYPLBWLI-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.47
Rot. Bonds9

About 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione

2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (PubChem CID 59416201) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
PubChem CID59416201
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Name2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
SMILESCCOCCCOc1nc2c(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C19H20F3N3O5/c1-2-28-8-3-9-29-18-24-16-14(10-15(26)23-16)17(27)25(18)12-4-6-13(7-5-12)30-11-19(20,21)22/h4-7H,2-3,8-11H2,1H3,(H,23,26)
InChIKeyOTLBJPSYPLBWLI-UHFFFAOYSA-N
XLogP2.47
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxyphenyl)amino]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135399531
2-[(4-ethoxyphenyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
CID 135402537
1-(4,5-Dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(4-ethoxyphenyl)guanidine
CID 135643262
3-(4-Ethoxy-phenyl)-2-(2-fluoro-phenylamino)-3,5-dihydro-imidazol-4-one
CID 1454561
5-Butyl-2-[(4-methoxyphenyl)amino]-6-methyl-4-pyrimidinol
CID 135401486
2-[(4-ethoxyphenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135546686
2-(5,6-dimethyl-4-oxo-1H-pyrimidin-2-yl)-1-(4-ethoxyphenyl)guanidine
CID 135499054
2-(2,2,3,3,3-pentafluoropropoxy)-3-(4-(2,2,2-trifluoroethoxy)phenyl)-5,7-dihydro-3H-pyrrolo(2,3-d)pyrimidine-4,6-dione
CID 59416313
US10266549, Example 105b
CID 118905848
2-({[(4-Ethoxyphenyl)amino]iminomethyl}amino)-6-methylpyrimidin-4-ol
CID 135426243
N-(4-ethoxyphenyl)-N'-(6-methyl-4-oxo-1,4-dihydropyrimidin-2-yl)guanidine
CID 135511619
1-(4-ethoxyphenyl)-2-(4-fluoroanilino)-4H-imidazol-5-one
CID 1454551

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione (CID 59416201) is 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is CCOCCCOc1nc2c(c(=O)n1-c1ccc(OCC(F)(F)F)cc1)CC(=O)N2.
What is the InChIKey of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
The InChIKey is OTLBJPSYPLBWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-2-28-8-3-9-29-18-24-16-14(10-15(26)23-16)17(27)25(18)12-4-6-13(7-5-12)30-11-19(20,21)22/h4-7H,2-3,8-11H2,1H3,(H,23,26).
What are the key properties of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione?
2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione has a molecular weight of 427.38 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione is sourced from PubChem (CID 59416201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).