ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

C22H22N4O3 — CID 109357072

IUPACethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2cc(C)cc(C)c2)ncn1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)17-7-5-6-8-18(17)26-20-12-19(23-13-24-20)21(27)25-16-10-14(2)9-15(3)11-16/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyFLZUMBGLGGCKSR-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 109357072) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
PubChem CID109357072
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2cc(C)cc(C)c2)ncn1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)17-7-5-6-8-18(17)26-20-12-19(23-13-24-20)21(27)25-16-10-14(2)9-15(3)11-16/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyFLZUMBGLGGCKSR-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-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
methyl 2-[[6-[(3-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109356166
ethyl 2-[[6-[(2,4-difluorophenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109359813
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340941
ethyl 2-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339404
methyl 2-[[6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866797
ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
ethyl 4-[[6-(2-ethylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357274
ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167291
6-(3,5-dimethylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355806
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate (CID 109357072) is ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1cc(C(=O)Nc2cc(C)cc(C)c2)ncn1.
What is the InChIKey of ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is FLZUMBGLGGCKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(28)17-7-5-6-8-18(17)26-20-12-19(23-13-24-20)21(27)25-16-10-14(2)9-15(3)11-16/h5-13H,4H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-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-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109357072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).