methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate

C13H12N4O5 — CID 46390718

IUPACmethyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H12N4O5/c1-22-11(19)7-2-4-8(5-3-7)15-13(21)16-9-6-14-12(20)17-10(9)18/h2-6H,1H3,(H2,15,16,21)(H2,14,17,18,20)
InChIKeyQCAWMFLNDHBCLJ-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.49
Rot. Bonds3

About methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate

methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate (PubChem CID 46390718) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate
PubChem CID46390718
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Namemethyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H12N4O5/c1-22-11(19)7-2-4-8(5-3-7)15-13(21)16-9-6-14-12(20)17-10(9)18/h2-6H,1H3,(H2,15,16,21)(H2,14,17,18,20)
InChIKeyQCAWMFLNDHBCLJ-UHFFFAOYSA-N
XLogP0.49
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoate
CID 43406982
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl 4-[[5-[(4-methoxycarbonylphenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]carbamoylamino]benzoate
CID 23605079
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
methyl 4-[(2-methoxy-5-methylphenyl)carbamoylamino]benzoate
CID 108992050
methyl 4-[(2-bromo-4-methylphenyl)carbamoylamino]benzoate
CID 108992383
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 5-amino-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23938766
N-(2,4-dioxo-1H-pyrimidin-5-yl)-4-phenylbenzamide
CID 810233
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]benzoate
CID 108992396
methyl 4-[(6-oxo-1H-pyridazine-3-carbonyl)amino]benzoate
CID 7185953
methyl 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
CID 9396061
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate (CID 46390718) is methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate?
The InChIKey is QCAWMFLNDHBCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-22-11(19)7-2-4-8(5-3-7)15-13(21)16-9-6-14-12(20)17-10(9)18/h2-6H,1H3,(H2,15,16,21)(H2,14,17,18,20).
What are the key properties of methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate?
methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate has a molecular weight of 304.26 g/mol, XLogP of 0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]benzoate is sourced from PubChem (CID 46390718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).