ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

C19H22N4O3 — CID 109321902

IUPACethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)N2CCCC2)n1
InChIInChI=1S/C19H22N4O3/c1-3-26-18(25)14-8-4-5-9-15(14)21-19-20-13(2)12-16(22-19)17(24)23-10-6-7-11-23/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,22)
InChIKeyZUNYVCHRDJEVKC-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.94
Rot. Bonds5

About ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate

ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 109321902) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
PubChem CID109321902
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)N2CCCC2)n1
InChIInChI=1S/C19H22N4O3/c1-3-26-18(25)14-8-4-5-9-15(14)21-19-20-13(2)12-16(22-19)17(24)23-10-6-7-11-23/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,22)
InChIKeyZUNYVCHRDJEVKC-UHFFFAOYSA-N
XLogP2.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321826
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109323844
ethyl 2-[[4-(3-methylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109312862
[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326236
ethyl 2-[[4-[butyl(methyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109333738
[2-(2,6-dichloroanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321897
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
ethyl 2-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109338176
ethyl 2-[[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112926149
azepan-1-yl-[2-(2,5-dimethylanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334442
[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109325918
methyl 2-[[4-(2,3-dihydroindole-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate (CID 109321902) is ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nc(C)cc(C(=O)N2CCCC2)n1.
What is the InChIKey of ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is ZUNYVCHRDJEVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-26-18(25)14-8-4-5-9-15(14)21-19-20-13(2)12-16(22-19)17(24)23-10-6-7-11-23/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 354.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-6-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109321902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).