ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate

C22H22N4O3 — CID 109334961

IUPACethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(Nc2cccc(C)c2)n1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)17-10-5-6-11-18(17)25-20(27)19-13-15(3)23-22(26-19)24-16-9-7-8-14(2)12-16/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyJLHPUZXXEZAHTF-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109334961) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109334961
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(Nc2cccc(C)c2)n1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)17-10-5-6-11-18(17)25-20(27)19-13-15(3)23-22(26-19)24-16-9-7-8-14(2)12-16/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyJLHPUZXXEZAHTF-UHFFFAOYSA-N
XLogP4.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoate
CID 108792456
methyl 2-[[2-(3-methoxyanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109337500
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109319049
N-(2-methoxyphenyl)-6-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109334921
ethyl 2-[[5-(3-methylanilino)pyrazine-2-carbonyl]amino]benzoate
CID 109290006
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316861
ethyl 2-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109338176
methyl 2-[[2-(4-fluoroanilino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109336865
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109323844
2-(3-bromoanilino)-6-methyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109335028
N-(5-chloro-2-methoxyphenyl)-6-methyl-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109334919
2-(3-acetylanilino)-N-(2-ethoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337630

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109334961) is ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(C)nc(Nc2cccc(C)c2)n1.
What is the InChIKey of ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is JLHPUZXXEZAHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(28)17-10-5-6-11-18(17)25-20(27)19-13-15(3)23-22(26-19)24-16-9-7-8-14(2)12-16/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109334961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).