ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate

C18H22N4O3 — CID 109319049

IUPACethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCNc1nc(C)cc(C(=O)Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C18H22N4O3/c1-4-10-19-18-20-12(3)11-15(22-18)16(23)21-14-9-7-6-8-13(14)17(24)25-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyXUNVIYOHSIIUOX-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate

ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 109319049) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID109319049
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCNc1nc(C)cc(C(=O)Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C18H22N4O3/c1-4-10-19-18-20-12(3)11-15(22-18)16(23)21-14-9-7-6-8-13(14)17(24)25-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeyXUNVIYOHSIIUOX-UHFFFAOYSA-N
XLogP3.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109334961
methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109325521
ethyl 2-[[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109333628
N-(2,5-dimethylphenyl)-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318959
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109323844
methyl 2-[[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109332675
ethyl 2-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109338176
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
ethyl 2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109325848
ethyl 2-[[6-(2-methoxyethylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109364795
6-methyl-N-(2-morpholin-4-ylphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109319018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate (CID 109319049) is ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate is CCCNc1nc(C)cc(C(=O)Nc2ccccc2C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is XUNVIYOHSIIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-10-19-18-20-12(3)11-15(22-18)16(23)21-14-9-7-6-8-13(14)17(24)25-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate?
ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-methyl-2-(propylamino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109319049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).