4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid

C13H11ClN2O4 — CID 15042726

IUPAC4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCn2cc(Cl)cnc2=O)cc1
InChIInChI=1S/C13H11ClN2O4/c14-11-5-15-13(19)16(6-11)8-20-7-9-1-3-10(4-2-9)12(17)18/h1-6H,7-8H2,(H,17,18)
InChIKeyDNZRWPJDXPDHDT-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.77
Rot. Bonds5

About 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid

4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid (PubChem CID 15042726) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid
PubChem CID15042726
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCn2cc(Cl)cnc2=O)cc1
InChIInChI=1S/C13H11ClN2O4/c14-11-5-15-13(19)16(6-11)8-20-7-9-1-3-10(4-2-9)12(17)18/h1-6H,7-8H2,(H,17,18)
InChIKeyDNZRWPJDXPDHDT-UHFFFAOYSA-N
XLogP1.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-1-[(4-methylphenyl)methoxymethyl]pyrimidin-2-one
CID 15650491
5-chloro-1-(ethoxymethyl)pyrimidin-2-one
CID 13062933
5-chloro-1-[[4-(hydroxymethyl)phenyl]methyl]pyrimidin-2-one
CID 113365908
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095
5-chloro-1-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidin-2-one
CID 15650507
5-chloro-1-[2-(furan-3-yl)-2-oxoethyl]pyrimidin-2-one
CID 12791244
1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one
CID 56977677
5-chloro-1-(1-phenylmethoxyethyl)pyrimidin-2-one
CID 15650482
6-(4-chloropyrazol-1-yl)pyridine-3-carboxylic acid
CID 61036048
4-(2-oxoethoxymethyl)benzoic acid
CID 23344103
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136549785

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid?
The IUPAC name of 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid (CID 15042726) is 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid?
The canonical SMILES for 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid is O=C(O)c1ccc(COCn2cc(Cl)cnc2=O)cc1.
What is the InChIKey of 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid?
The InChIKey is DNZRWPJDXPDHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-11-5-15-13(19)16(6-11)8-20-7-9-1-3-10(4-2-9)12(17)18/h1-6H,7-8H2,(H,17,18).
What are the key properties of 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid?
4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid has a molecular weight of 294.69 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-oxopyrimidin-1-yl)methoxymethyl]benzoic acid is sourced from PubChem (CID 15042726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).