2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C14H13BrN2O3 — CID 43145217

IUPAC2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(-c2ccc(Br)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-8-12(7-13(18)19)9(2)17(14(20)16-8)11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyIWSDMPDMUJJMIZ-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.24
Rot. Bonds3

About 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 43145217) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID43145217
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(-c2ccc(Br)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C14H13BrN2O3/c1-8-12(7-13(18)19)9(2)17(14(20)16-8)11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyIWSDMPDMUJJMIZ-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 43145217) is 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(-c2ccc(Br)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is IWSDMPDMUJJMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-8-12(7-13(18)19)9(2)17(14(20)16-8)11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 337.17 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 43145217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).