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

C22H22N4O3 — CID 109315951

IUPACmethyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C22H22N4O3/c1-4-15-7-5-6-14(2)19(15)26-22-23-13-12-18(25-22)20(27)24-17-10-8-16(9-11-17)21(28)29-3/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyQYAQLDKIWBEFRX-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.13
Rot. Bonds6

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

methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109315951) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109315951
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C22H22N4O3/c1-4-15-7-5-6-14(2)19(15)26-22-23-13-12-18(25-22)20(27)24-17-10-8-16(9-11-17)21(28)29-3/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyQYAQLDKIWBEFRX-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(2,6-dimethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315289
N-(2-ethyl-6-methylphenyl)-2-(4-methoxyanilino)pyrimidine-4-carboxamide
CID 109315975
2-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyrimidine-4-carboxamide
CID 109315987
N-(4-acetylphenyl)-2-(2,6-diethylanilino)pyrimidine-4-carboxamide
CID 109316255
N-(3,4-difluorophenyl)-2-(2-ethyl-6-methylanilino)pyrimidine-4-carboxamide
CID 109315964
2-(2,6-diethylanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109316253
N-[4-(diethylamino)phenyl]-2-(2,6-dimethylanilino)pyrimidine-4-carboxamide
CID 109315291
2-(2-ethyl-6-methylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300244
2-(4-acetylanilino)-N-(2,6-diethylphenyl)pyrimidine-4-carboxamide
CID 109316275
methyl 4-[[2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109304279
methyl 4-[[2-(2-ethoxyanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109317806
5-(2-ethyl-6-methylanilino)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109198604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 109315951) is methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is CCc1cccc(C)c1Nc1nccc(C(=O)Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is QYAQLDKIWBEFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-15-7-5-6-14(2)19(15)26-22-23-13-12-18(25-22)20(27)24-17-10-8-16(9-11-17)21(28)29-3/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109315951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).