6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C16H21BrN4O2S — CID 16580714

IUPAC6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCN(Cc3ccc(Br)s3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C16H21BrN4O2S/c1-18-12(9-15(22)19(2)16(18)23)10-20-5-7-21(8-6-20)11-13-3-4-14(17)24-13/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyORXJQHGBDBEUNF-UHFFFAOYSA-N
MW413.34 g/mol
LogP1.23
Rot. Bonds4

About 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 16580714) has the molecular formula C16H21BrN4O2S and a molecular weight of 413.34 g/mol. Its IUPAC name is 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID16580714
Molecular FormulaC16H21BrN4O2S
Molecular Weight413.34 g/mol
Exact Mass412.06
IUPAC Name6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CN2CCN(Cc3ccc(Br)s3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C16H21BrN4O2S/c1-18-12(9-15(22)19(2)16(18)23)10-20-5-7-21(8-6-20)11-13-3-4-14(17)24-13/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyORXJQHGBDBEUNF-UHFFFAOYSA-N
XLogP1.23
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 16580714) is 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CN2CCN(Cc3ccc(Br)s3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ORXJQHGBDBEUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2S/c1-18-12(9-15(22)19(2)16(18)23)10-20-5-7-21(8-6-20)11-13-3-4-14(17)24-13/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 413.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 16580714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).