methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

C22H22N4O3 — CID 109270199

IUPACmethyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCN(c1cccc(C)c1)c1ncc(C(=O)Nc2ccccc2C(=O)OC)cn1
InChIInChI=1S/C22H22N4O3/c1-4-26(17-9-7-8-15(2)12-17)22-23-13-16(14-24-22)20(27)25-19-11-6-5-10-18(19)21(28)29-3/h5-14H,4H2,1-3H3,(H,25,27)
InChIKeyRZKYXYZKMWLUEK-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate

methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 109270199) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
PubChem CID109270199
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
SMILESCCN(c1cccc(C)c1)c1ncc(C(=O)Nc2ccccc2C(=O)OC)cn1
InChIInChI=1S/C22H22N4O3/c1-4-26(17-9-7-8-15(2)12-17)22-23-13-16(14-24-22)20(27)25-19-11-6-5-10-18(19)21(28)29-3/h5-14H,4H2,1-3H3,(H,25,27)
InChIKeyRZKYXYZKMWLUEK-UHFFFAOYSA-N
XLogP3.98
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(N-ethyl-3-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109245916
2-(N-ethyl-3-methylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265763
2-(N-ethyl-3-methylanilino)-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109268042
N-(5-chloro-2-methylphenyl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
CID 109269032
2-(N-ethyl-3-methylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 109247056
N-(3,4-dimethoxyphenyl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
CID 109269982
N-(2,4-dimethylphenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109266377
N-(3-chloro-4-methoxyphenyl)-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
CID 109269318
2-(N-ethyl-3-methylanilino)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256472
N-[2-(dimethylamino)ethyl]-2-(N-ethyl-3-methylanilino)pyrimidine-5-carboxamide
CID 109252850
N-(2-ethoxyphenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267666
2-(N-ethyl-3-methylanilino)-N-[(2-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109256997

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate (CID 109270199) is methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is CCN(c1cccc(C)c1)c1ncc(C(=O)Nc2ccccc2C(=O)OC)cn1.
What is the InChIKey of methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is RZKYXYZKMWLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-26(17-9-7-8-15(2)12-17)22-23-13-16(14-24-22)20(27)25-19-11-6-5-10-18(19)21(28)29-3/h5-14H,4H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate?
methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(N-ethyl-3-methylanilino)pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 109270199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).