ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate

C20H16F2N4O3 — CID 109270514

IUPACethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(Nc3c(F)cccc3F)nc2)cc1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-19(28)12-6-8-14(9-7-12)25-18(27)13-10-23-20(24-11-13)26-17-15(21)4-3-5-16(17)22/h3-11H,2H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyOLQKQGRQOHDZBT-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.93
Rot. Bonds6

About ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109270514) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109270514
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Nameethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cnc(Nc3c(F)cccc3F)nc2)cc1
InChIInChI=1S/C20H16F2N4O3/c1-2-29-19(28)12-6-8-14(9-7-12)25-18(27)13-10-23-20(24-11-13)26-17-15(21)4-3-5-16(17)22/h3-11H,2H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyOLQKQGRQOHDZBT-UHFFFAOYSA-N
XLogP3.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
ethyl 4-[[4-(2,6-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222565
ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
2-(2,6-difluoroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270748
ethyl 4-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carbonyl]amino]benzoate
CID 109270516
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266662
ethyl 4-[[2-(diethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109262560
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
methyl 2-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270200
ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266034
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113021804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109270514) is ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cnc(Nc3c(F)cccc3F)nc2)cc1.
What is the InChIKey of ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is OLQKQGRQOHDZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-2-29-19(28)12-6-8-14(9-7-12)25-18(27)13-10-23-20(24-11-13)26-17-15(21)4-3-5-16(17)22/h3-11H,2H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 398.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,6-difluoroanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109270514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).