ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate

C24H25FN6O4 — CID 174322607

IUPACethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(OC2CC3CNc4nnc(-c5cccc(F)c5O)cc4N3C2)nc1C
InChIInChI=1S/C24H25FN6O4/c1-4-34-23(33)20-12(2)27-24(28-13(20)3)35-15-8-14-10-26-22-19(31(14)11-15)9-18(29-30-22)16-6-5-7-17(25)21(16)32/h5-7,9,14-15,32H,4,8,10-11H2,1-3H3,(H,26,30)
InChIKeyWANVZUFVKSYBBM-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate

ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate (PubChem CID 174322607) has the molecular formula C24H25FN6O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
PubChem CID174322607
Molecular FormulaC24H25FN6O4
Molecular Weight480.50 g/mol
Exact Mass480.19
IUPAC Nameethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(OC2CC3CNc4nnc(-c5cccc(F)c5O)cc4N3C2)nc1C
InChIInChI=1S/C24H25FN6O4/c1-4-34-23(33)20-12(2)27-24(28-13(20)3)35-15-8-14-10-26-22-19(31(14)11-15)9-18(29-30-22)16-6-5-7-17(25)21(16)32/h5-7,9,14-15,32H,4,8,10-11H2,1-3H3,(H,26,30)
InChIKeyWANVZUFVKSYBBM-UHFFFAOYSA-N
XLogP3.02
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate (CID 174322607) is ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(OC2CC3CNc4nnc(-c5cccc(F)c5O)cc4N3C2)nc1C.
What is the InChIKey of ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate?
The InChIKey is WANVZUFVKSYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O4/c1-4-34-23(33)20-12(2)27-24(28-13(20)3)35-15-8-14-10-26-22-19(31(14)11-15)9-18(29-30-22)16-6-5-7-17(25)21(16)32/h5-7,9,14-15,32H,4,8,10-11H2,1-3H3,(H,26,30).
What are the key properties of ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate?
ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 174322607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).