3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione

C12H13BrN2O2S — CID 63801388

IUPAC3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(Cc2sccc2Br)c1=O
InChIInChI=1S/C12H13BrN2O2S/c1-2-5-14-6-3-11(16)15(12(14)17)8-10-9(13)4-7-18-10/h3-4,6-7H,2,5,8H2,1H3
InChIKeyMYMKQSTYVMQORE-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.29
Rot. Bonds4

About 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione

3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione (PubChem CID 63801388) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione
PubChem CID63801388
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione
SMILESCCCn1ccc(=O)n(Cc2sccc2Br)c1=O
InChIInChI=1S/C12H13BrN2O2S/c1-2-5-14-6-3-11(16)15(12(14)17)8-10-9(13)4-7-18-10/h3-4,6-7H,2,5,8H2,1H3
InChIKeyMYMKQSTYVMQORE-UHFFFAOYSA-N
XLogP2.29
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione (CID 63801388) is 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione is CCCn1ccc(=O)n(Cc2sccc2Br)c1=O.
What is the InChIKey of 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione?
The InChIKey is MYMKQSTYVMQORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-2-5-14-6-3-11(16)15(12(14)17)8-10-9(13)4-7-18-10/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione?
3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 329.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromothiophen-2-yl)methyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 63801388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).