methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C21H19FN4O3 — CID 109260089

IUPACmethyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)NCCc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C21H19FN4O3/c1-29-20(28)15-4-8-18(9-5-15)26-21-24-12-16(13-25-21)19(27)23-11-10-14-2-6-17(22)7-3-14/h2-9,12-13H,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWGTDBPIMWSPQOP-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109260089) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109260089
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc(C(=O)NCCc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C21H19FN4O3/c1-29-20(28)15-4-8-18(9-5-15)26-21-24-12-16(13-25-21)19(27)23-11-10-14-2-6-17(22)7-3-14/h2-9,12-13H,10-11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyWGTDBPIMWSPQOP-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(3-phenylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262651
methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109214162
N-[2-(3-chlorophenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109264772
N-[2-(4-fluorophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 27019140
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
2-(4-chloro-2-methylanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
CID 109260068
2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257218
2-(4-fluoroanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109257829
N-[2-(4-fluorophenyl)ethyl]-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109192362
N-[2-(3-methoxyphenyl)ethyl]-2-(4-methylanilino)pyrimidine-5-carboxamide
CID 109260339
2-(4-ethylanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263653
methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109260089) is methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc(C(=O)NCCc3ccc(F)cc3)cn2)cc1.
What is the InChIKey of methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is WGTDBPIMWSPQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-20(28)15-4-8-18(9-5-15)26-21-24-12-16(13-25-21)19(27)23-11-10-14-2-6-17(22)7-3-14/h2-9,12-13H,10-11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 394.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109260089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).