methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C19H14F2N4O3 — CID 109270233

IUPACmethyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)cn2)c1
InChIInChI=1S/C19H14F2N4O3/c1-28-18(27)11-3-2-4-14(7-11)24-19-22-9-12(10-23-19)17(26)25-16-6-5-13(20)8-15(16)21/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyHITVLLLGNCKMCF-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109270233) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109270233
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Namemethyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)cn2)c1
InChIInChI=1S/C19H14F2N4O3/c1-28-18(27)11-3-2-4-14(7-11)24-19-22-9-12(10-23-19)17(26)25-16-6-5-13(20)8-15(16)21/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKeyHITVLLLGNCKMCF-UHFFFAOYSA-N
XLogP3.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
N-(2,4-difluorophenyl)-2-(3,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109266816
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109257227
methyl 3-[[5-[(2-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270235
2-(2,4-difluoroanilino)-N-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 109270367
2-(3-chloro-4-fluoroanilino)-N-(2,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109269252
methyl 3-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905912
2-(2,4-difluoroanilino)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109269621
methyl 3-[[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269162
2-(2,4-difluoroanilino)-N-(2,6-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267042
methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 36586894
2-(2-chloroanilino)-N-(2,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109270233) is methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is HITVLLLGNCKMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c1-28-18(27)11-3-2-4-14(7-11)24-19-22-9-12(10-23-19)17(26)25-16-6-5-13(20)8-15(16)21/h2-10H,1H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 384.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109270233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).