ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate

C21H19FN4O3 — CID 109257110

IUPACethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3F)nc2)cc1
InChIInChI=1S/C21H19FN4O3/c1-2-29-20(28)14-7-9-17(10-8-14)26-19(27)16-12-24-21(25-13-16)23-11-15-5-3-4-6-18(15)22/h3-10,12-13H,2,11H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyYWLXCXDXJZPBFR-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.66
Rot. Bonds7

About ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109257110) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109257110
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Nameethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3F)nc2)cc1
InChIInChI=1S/C21H19FN4O3/c1-2-29-20(28)14-7-9-17(10-8-14)26-19(27)16-12-24-21(25-13-16)23-11-15-5-3-4-6-18(15)22/h3-10,12-13H,2,11H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyYWLXCXDXJZPBFR-UHFFFAOYSA-N
XLogP3.66
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109257045
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514
ethyl 4-[[4-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109211355
ethyl 4-[[6-[(2-fluorophenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109348113
methyl 4-[[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109255774
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
2-[(2-fluorophenyl)methylamino]-N-propylpyrimidine-5-carboxamide
CID 109246495
ethyl 4-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189443
ethyl 2-[[5-[(2-fluorophenyl)methylamino]pyridine-2-carbonyl]amino]benzoate
CID 109189577
N-(2-tert-butylphenyl)-2-[(2-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257067
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109255488

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate (CID 109257110) is ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(NCc3ccccc3F)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is YWLXCXDXJZPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-2-29-20(28)14-7-9-17(10-8-14)26-19(27)16-12-24-21(25-13-16)23-11-15-5-3-4-6-18(15)22/h3-10,12-13H,2,11H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 394.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109257110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).