ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate

C20H23N3O4 — CID 168971267

IUPACethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(NC(=O)c3ccccc3)nc2=O)CC1
InChIInChI=1S/C20H23N3O4/c1-2-27-19(25)15-8-10-16(11-9-15)23-13-12-17(22-20(23)26)21-18(24)14-6-4-3-5-7-14/h3-7,12-13,15-16H,2,8-11H2,1H3,(H,21,22,24,26)
InChIKeyMTBXEUOJXGYJCL-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.79
Rot. Bonds5

About ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate

ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate (PubChem CID 168971267) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
PubChem CID168971267
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2ccc(NC(=O)c3ccccc3)nc2=O)CC1
InChIInChI=1S/C20H23N3O4/c1-2-27-19(25)15-8-10-16(11-9-15)23-13-12-17(22-20(23)26)21-18(24)14-6-4-3-5-7-14/h3-7,12-13,15-16H,2,8-11H2,1H3,(H,21,22,24,26)
InChIKeyMTBXEUOJXGYJCL-UHFFFAOYSA-N
XLogP2.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[(4-benzamido-2-oxopyrimidin-1-yl)methyl]propanedioate
CID 101233783
N-[1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxythiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59628378
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030937
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate (CID 168971267) is ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2ccc(NC(=O)c3ccccc3)nc2=O)CC1.
What is the InChIKey of ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate?
The InChIKey is MTBXEUOJXGYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-27-19(25)15-8-10-16(11-9-15)23-13-12-17(22-20(23)26)21-18(24)14-6-4-3-5-7-14/h3-7,12-13,15-16H,2,8-11H2,1H3,(H,21,22,24,26).
What are the key properties of ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate?
ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzamido-2-oxopyrimidin-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 168971267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).