methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate

C13H10ClN3O5 — CID 110698334

IUPACmethyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C13H10ClN3O5/c1-22-12(20)6-2-3-7(14)8(4-6)15-11(19)9-5-10(18)17-13(21)16-9/h2-5H,1H3,(H,15,19)(H2,16,17,18,21)
InChIKeyJMKXUAPBDGHYEC-UHFFFAOYSA-N
MW323.69 g/mol
LogP0.76
Rot. Bonds3

About methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate

methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate (PubChem CID 110698334) has the molecular formula C13H10ClN3O5 and a molecular weight of 323.69 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
PubChem CID110698334
Molecular FormulaC13H10ClN3O5
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Namemethyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1
InChIInChI=1S/C13H10ClN3O5/c1-22-12(20)6-2-3-7(14)8(4-6)15-11(19)9-5-10(18)17-13(21)16-9/h2-5H,1H3,(H,15,19)(H2,16,17,18,21)
InChIKeyJMKXUAPBDGHYEC-UHFFFAOYSA-N
XLogP0.76
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate (CID 110698334) is methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)c1.
What is the InChIKey of methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate?
The InChIKey is JMKXUAPBDGHYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5/c1-22-12(20)6-2-3-7(14)8(4-6)15-11(19)9-5-10(18)17-13(21)16-9/h2-5H,1H3,(H,15,19)(H2,16,17,18,21).
What are the key properties of methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate has a molecular weight of 323.69 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]benzoate is sourced from PubChem (CID 110698334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).