5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H13BrN2O5S — CID 22211385

IUPAC5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1sccc1Br
InChIInChI=1S/C13H13BrN2O5S/c14-7-1-2-22-11(7)6-4-16(13(20)15-12(6)19)10-3-8(18)9(5-17)21-10/h1-2,4,8-10,17-18H,3,5H2,(H,15,19,20)
InChIKeyWTPCEGWZXOSLSS-UHFFFAOYSA-N
MW389.23 g/mol
LogP0.67
Rot. Bonds3

About 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 22211385) has the molecular formula C13H13BrN2O5S and a molecular weight of 389.23 g/mol. Its IUPAC name is 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID22211385
Molecular FormulaC13H13BrN2O5S
Molecular Weight389.23 g/mol
Exact Mass387.97
IUPAC Name5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1sccc1Br
InChIInChI=1S/C13H13BrN2O5S/c14-7-1-2-22-11(7)6-4-16(13(20)15-12(6)19)10-3-8(18)9(5-17)21-10/h1-2,4,8-10,17-18H,3,5H2,(H,15,19,20)
InChIKeyWTPCEGWZXOSLSS-UHFFFAOYSA-N
XLogP0.67
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-thiophen-2-ylthiophen-2-yl)pyrimidine-2,4-dione;methane
CID 121487295
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,2-thiazol-5-yl)pyrimidine-2,4-dione
CID 10041109
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(methylamino)pyrimidine-2,4-dione
CID 22253316
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-(9,10-dioxoanthracen-2-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25228276
5-(6-bromo-1H-benzimidazol-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102190635
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 22211385) is 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1-c1sccc1Br.
What is the InChIKey of 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is WTPCEGWZXOSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5S/c14-7-1-2-22-11(7)6-4-16(13(20)15-12(6)19)10-3-8(18)9(5-17)21-10/h1-2,4,8-10,17-18H,3,5H2,(H,15,19,20).
What are the key properties of 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 389.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 22211385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).