methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

C22H22N4O3 — CID 112849299

IUPACmethyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)Nc3cccc(C)c3C)nc(C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-13-6-5-7-18(14(13)2)26-21(27)19-12-20(24-15(3)23-19)25-17-10-8-16(9-11-17)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyMQJFJHUXDVDTMU-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.18
Rot. Bonds5

About methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112849299) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112849299
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C(=O)Nc3cccc(C)c3C)nc(C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-13-6-5-7-18(14(13)2)26-21(27)19-12-20(24-15(3)23-19)25-17-10-8-16(9-11-17)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyMQJFJHUXDVDTMU-UHFFFAOYSA-N
XLogP4.18
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112849257
N-(4-acetylphenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849254
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198302
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
methyl 3-[[6-[(2,5-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112848978
methyl 3-[[6-[(2,3-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357225
methyl 4-[[6-[(3-chloro-2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109358350
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
N-(4-cyanophenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849269
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate (CID 112849299) is methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(C(=O)Nc3cccc(C)c3C)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is MQJFJHUXDVDTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-6-5-7-18(14(13)2)26-21(27)19-12-20(24-15(3)23-19)25-17-10-8-16(9-11-17)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112849299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).