methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C21H19FN4O3 — CID 109308533

IUPACmethyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NCCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H19FN4O3/c1-29-20(28)15-3-2-4-17(13-15)25-21-24-12-10-18(26-21)19(27)23-11-9-14-5-7-16(22)8-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyYGJKYALHHFHCEH-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109308533) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109308533
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(C(=O)NCCc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H19FN4O3/c1-29-20(28)15-3-2-4-17(13-15)25-21-24-12-10-18(26-21)19(27)23-11-9-14-5-7-16(22)8-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyYGJKYALHHFHCEH-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

Analyze methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-(3-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109308543
N-[2-(4-fluorophenyl)ethyl]-3-(pyrimidin-2-ylamino)benzamide
CID 35439149
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729
N-[(4-fluorophenyl)methyl]-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109305700
methyl 3-[[4-[(3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304412
methyl 3-[[4-(pyridin-3-ylmethylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109307412
2-(3-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109309818
methyl 4-[[2-[2-(4-fluorophenyl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109214162
methyl 3-[[4-[(2-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109304143
2-[(4-fluorophenyl)methylamino]-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109305509
N-[2-(4-fluorophenyl)ethyl]-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299633
2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109308533) is methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(C(=O)NCCc3ccc(F)cc3)n2)c1.
What is the InChIKey of methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is YGJKYALHHFHCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-20(28)15-3-2-4-17(13-15)25-21-24-12-10-18(26-21)19(27)23-11-9-14-5-7-16(22)8-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-[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 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109308533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).