5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C14H11BrN2O3 — CID 58333129

IUPAC5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc(C#CBr)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H11BrN2O3/c1-20-12-4-2-10(3-5-12)8-17-9-11(6-7-15)13(18)16-14(17)19/h2-5,9H,8H2,1H3,(H,16,18,19)
InChIKeySGDZBWIBHCBLQL-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.30
Rot. Bonds3

About 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 58333129) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID58333129
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2cc(C#CBr)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C14H11BrN2O3/c1-20-12-4-2-10(3-5-12)8-17-9-11(6-7-15)13(18)16-14(17)19/h2-5,9H,8H2,1H3,(H,16,18,19)
InChIKeySGDZBWIBHCBLQL-UHFFFAOYSA-N
XLogP1.30
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 44594485
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 2823148
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
5-chloro-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 66425761
5-ethyl-1-[(4-ethylphenyl)methyl]pyrimidine-2,4-dione
CID 66330934
5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 139204388
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11615992
6-amino-1-[3-(4-methoxyphenyl)propyl]-5-nitrosopyrimidine-2,4-dione
CID 19699164
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 58333129) is 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2cc(C#CBr)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is SGDZBWIBHCBLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-20-12-4-2-10(3-5-12)8-17-9-11(6-7-15)13(18)16-14(17)19/h2-5,9H,8H2,1H3,(H,16,18,19).
What are the key properties of 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 335.16 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethynyl)-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58333129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).