methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate

C29H34F3N5O5Si — CID 162351282

IUPACmethyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc32)cc1
InChIInChI=1S/C29H34F3N5O5Si/c1-40-24-12-10-22(11-13-24)36-17-21-16-33-27(35(18-29(30,31)32)19-42-14-15-43(3,4)5)34-25(21)37(28(36)39)23-8-6-20(7-9-23)26(38)41-2/h6-13,16H,14-15,17-19H2,1-5H3
InChIKeyUWBSIORBVCFVDB-UHFFFAOYSA-N
MW617.70 g/mol
LogP6.23
Rot. Bonds11

About methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate

methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate (PubChem CID 162351282) has the molecular formula C29H34F3N5O5Si and a molecular weight of 617.70 g/mol. Its IUPAC name is methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
PubChem CID162351282
Molecular FormulaC29H34F3N5O5Si
Molecular Weight617.70 g/mol
Exact Mass617.23
IUPAC Namemethyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc32)cc1
InChIInChI=1S/C29H34F3N5O5Si/c1-40-24-12-10-22(11-13-24)36-17-21-16-33-27(35(18-29(30,31)32)19-42-14-15-43(3,4)5)34-25(21)37(28(36)39)23-8-6-20(7-9-23)26(38)41-2/h6-13,16H,14-15,17-19H2,1-5H3
InChIKeyUWBSIORBVCFVDB-UHFFFAOYSA-N
XLogP6.23
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate (CID 162351282) is methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(N(COCC[Si](C)(C)C)CC(F)(F)F)nc32)cc1.
What is the InChIKey of methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?
The InChIKey is UWBSIORBVCFVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5Si/c1-40-24-12-10-22(11-13-24)36-17-21-16-33-27(35(18-29(30,31)32)19-42-14-15-43(3,4)5)34-25(21)37(28(36)39)23-8-6-20(7-9-23)26(38)41-2/h6-13,16H,14-15,17-19H2,1-5H3.
What are the key properties of methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate?
methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate has a molecular weight of 617.70 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methoxyphenyl)-2-oxo-7-[2,2,2-trifluoroethyl(2-trimethylsilylethoxymethyl)amino]-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 162351282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).