ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate

C18H22N4O4 — CID 109323844

IUPACethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NCCOC)n1
InChIInChI=1S/C18H22N4O4/c1-4-26-17(24)13-7-5-6-8-14(13)21-18-20-12(2)11-15(22-18)16(23)19-9-10-25-3/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyPUOOJRZBRJFKAM-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.08
Rot. Bonds8

About ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 109323844) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID109323844
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NCCOC)n1
InChIInChI=1S/C18H22N4O4/c1-4-26-17(24)13-7-5-6-8-14(13)21-18-20-12(2)11-15(22-18)16(23)19-9-10-25-3/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyPUOOJRZBRJFKAM-UHFFFAOYSA-N
XLogP2.08
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[4-(3-methoxypropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109324151
ethyl 2-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109338176
ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109333738
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109321902
2-(2-bromoanilino)-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324165
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109319049
ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
methyl 2-[[4-[(4-fluorophenyl)methylcarbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109328805
methyl 2-[[4-(dipropylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109334259
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109360363
2-(2-ethylanilino)-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319157
2-(3,4-dimethylanilino)-N-(2-methoxyethyl)-6-methylpyrimidine-4-carboxamide
CID 109323755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate (CID 109323844) is ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)NCCOC)n1.
What is the InChIKey of ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is PUOOJRZBRJFKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-26-17(24)13-7-5-6-8-14(13)21-18-20-12(2)11-15(22-18)16(23)19-9-10-25-3/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 358.40 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109323844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).