methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate

C20H17FN4O3 — CID 109305341

IUPACmethyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccnc(NCc3ccccc3F)n2)c1
InChIInChI=1S/C20H17FN4O3/c1-28-19(27)13-6-4-7-15(11-13)24-18(26)17-9-10-22-20(25-17)23-12-14-5-2-3-8-16(14)21/h2-11H,12H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyIVCNNDSTLIJFOB-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.27
Rot. Bonds6

About methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate

methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109305341) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109305341
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Namemethyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccnc(NCc3ccccc3F)n2)c1
InChIInChI=1S/C20H17FN4O3/c1-28-19(27)13-6-4-7-15(11-13)24-18(26)17-9-10-22-20(25-17)23-12-14-5-2-3-8-16(14)21/h2-11H,12H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyIVCNNDSTLIJFOB-UHFFFAOYSA-N
XLogP3.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(3-acetylphenyl)-2-[2-(2-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308262
methyl 3-[[5-[(2-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109233505
methyl 3-[[4-[(3-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109313951
methyl 4-[[4-[(2-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109305468
N-(3-acetamidophenyl)-2-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109305822
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143
methyl 3-[(6-fluoropyridine-2-carbonyl)amino]benzoate
CID 115496994
methyl 3-[[4-[(4-ethoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317891
methyl 4-[[4-[(2,6-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318359
methyl 3-[[4-[(2-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109316787
methyl 3-(pyrimidine-4-carbonylamino)benzoate
CID 110699213
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate (CID 109305341) is methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccnc(NCc3ccccc3F)n2)c1.
What is the InChIKey of methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is IVCNNDSTLIJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-28-19(27)13-6-4-7-15(11-13)24-18(26)17-9-10-22-20(25-17)23-12-14-5-2-3-8-16(14)21/h2-11H,12H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate?
methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109305341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).