ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

C22H22N4O3 — CID 109315101

IUPACethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)17-7-5-6-8-18(17)25-22-23-12-11-19(26-22)20(27)24-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyQUXGMCYQQHJWQR-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109315101) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109315101
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H22N4O3/c1-4-29-21(28)17-7-5-6-8-18(17)25-22-23-12-11-19(26-22)20(27)24-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26)
InChIKeyQUXGMCYQQHJWQR-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 4-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315091
methyl 2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317304
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
2-(2-bromoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315086
ethyl 2-[[4-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109318653
ethyl 2-[[2-(3-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109316861
methyl 2-[[4-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109314141
ethyl 2-[[4-(cycloheptylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109311613
ethyl 2-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297071
ethyl 2-[[4-[3-(dimethylamino)propylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109302013
2-(3,4-dimethylanilino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109314974
N-(3-chloro-4-methylphenyl)-2-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109317289

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109315101) is ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(C(=O)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is QUXGMCYQQHJWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-21(28)17-7-5-6-8-18(17)25-22-23-12-11-19(26-22)20(27)24-16-10-9-14(2)15(3)13-16/h5-13H,4H2,1-3H3,(H,24,27)(H,23,25,26).
What are the key properties of ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]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-[[4-[(3,4-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109315101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).