ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate

C18H22N4O3 — CID 109360363

IUPACethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCCNC(=O)c1cc(Nc2ccccc2C(=O)OCC)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-4-10-19-17(23)15-11-16(21-12(3)20-15)22-14-9-7-6-8-13(14)18(24)25-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyBNFPRGREJXHPLD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.85
Rot. Bonds7

About ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 109360363) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
PubChem CID109360363
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate
SMILESCCCNC(=O)c1cc(Nc2ccccc2C(=O)OCC)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-4-10-19-17(23)15-11-16(21-12(3)20-15)22-14-9-7-6-8-13(14)18(24)25-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,23)(H,20,21,22)
InChIKeyBNFPRGREJXHPLD-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366288
ethyl 2-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877855
6-(2,3-dimethylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360277
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369728
6-(2-ethoxyanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846855
ethyl 2-[[6-(2-methoxyethylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109364795
ethyl 2-[[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112870680
ethyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112879132
ethyl 2-[[6-(3-methoxypropylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109365152
ethyl 2-[[4-(2-methoxyethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109323844
6-(4-chloro-2-methylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360296
ethyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate (CID 109360363) is ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate is CCCNC(=O)c1cc(Nc2ccccc2C(=O)OCC)nc(C)n1.
What is the InChIKey of ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is BNFPRGREJXHPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-10-19-17(23)15-11-16(21-12(3)20-15)22-14-9-7-6-8-13(14)18(24)25-5-2/h6-9,11H,4-5,10H2,1-3H3,(H,19,23)(H,20,21,22).
What are the key properties of ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-6-(propylcarbamoyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 109360363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).