methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate

C19H14F2N4O3 — CID 109270200

IUPACmethyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2c(F)cccc2F)nc1
InChIInChI=1S/C19H14F2N4O3/c1-28-18(27)12-5-2-3-8-15(12)24-17(26)11-9-22-19(23-10-11)25-16-13(20)6-4-7-14(16)21/h2-10H,1H3,(H,24,26)(H,22,23,25)
InChIKeyYFTSDEOAUHHXMK-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109270200) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109270200
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Namemethyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cnc(Nc2c(F)cccc2F)nc1
InChIInChI=1S/C19H14F2N4O3/c1-28-18(27)12-5-2-3-8-15(12)24-17(26)11-9-22-19(23-10-11)25-16-13(20)6-4-7-14(16)21/h2-10H,1H3,(H,24,26)(H,22,23,25)
InChIKeyYFTSDEOAUHHXMK-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 2-[[2-(propan-2-ylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109247207
N-(2,3-dichlorophenyl)-2-(2,6-difluoroanilino)pyrimidine-5-carboxamide
CID 109270657
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
2-(2,6-difluoroanilino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266445
2-[2,6-di(propan-2-yl)anilino]-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109268366
methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262907
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270514
methyl 2-[[5-[(4-cyanophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270211
2-(2,6-difluoroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270748
[5-[(2-methoxycarbonylphenyl)carbamoyl]pyrimidin-2-yl]methanesulfinate
CID 174368425
N-(2,6-diethylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109270200) is methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cnc(Nc2c(F)cccc2F)nc1.
What is the InChIKey of methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is YFTSDEOAUHHXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c1-28-18(27)12-5-2-3-8-15(12)24-17(26)11-9-22-19(23-10-11)25-16-13(20)6-4-7-14(16)21/h2-10H,1H3,(H,24,26)(H,22,23,25).
What are the key properties of methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]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 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109270200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).