ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate

C16H17N3O4 — CID 121167557

IUPACethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(OCC)ncn1
InChIInChI=1S/C16H17N3O4/c1-3-22-14-9-13(17-10-18-14)15(20)19-12-8-6-5-7-11(12)16(21)23-4-2/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyMMVUPPOIFIHWLZ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.30
Rot. Bonds6

About ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate

ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate (PubChem CID 121167557) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
PubChem CID121167557
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Nameethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(OCC)ncn1
InChIInChI=1S/C16H17N3O4/c1-3-22-14-9-13(17-10-18-14)15(20)19-12-8-6-5-7-11(12)16(21)23-4-2/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyMMVUPPOIFIHWLZ-UHFFFAOYSA-N
XLogP2.30
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(6-methoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167291
ethyl 2-[(6-phenylmethoxypyrimidine-4-carbonyl)amino]benzoate
CID 121167835
ethyl 2-[[6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109355963
N-(2-bromophenyl)-6-ethoxypyrimidine-4-carboxamide
CID 121167671
6-ethoxy-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 91816253
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109344845
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982
ethyl 2-[[6-(1-phenylethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109347622
N-(2,3-dichlorophenyl)-6-ethoxypyrimidine-4-carboxamide
CID 121167627
ethyl 2-[[6-(pyridin-4-ylmethylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109350266
ethyl 2-[[6-(4-cyanoanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109359913
ethyl 2-[[6-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 109357072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate (CID 121167557) is ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(OCC)ncn1.
What is the InChIKey of ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate?
The InChIKey is MMVUPPOIFIHWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-3-22-14-9-13(17-10-18-14)15(20)19-12-8-6-5-7-11(12)16(21)23-4-2/h5-10H,3-4H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate?
ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate has a molecular weight of 315.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-ethoxypyrimidine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 121167557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).