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

C12H11BrN2O5S — CID 18458117

IUPAC5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2COC(CO)O2)cc1-c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O5S/c13-8-2-1-7(21-8)6-3-15(12(18)14-11(6)17)9-5-19-10(4-16)20-9/h1-3,9-10,16H,4-5H2,(H,14,17,18)
InChIKeyYKMVERMANOFERI-UHFFFAOYSA-N
MW375.20 g/mol
LogP0.89
Rot. Bonds3

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

5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (PubChem CID 18458117) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
PubChem CID18458117
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2COC(CO)O2)cc1-c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O5S/c13-8-2-1-7(21-8)6-3-15(12(18)14-11(6)17)9-5-19-10(4-16)20-9/h1-3,9-10,16H,4-5H2,(H,14,17,18)
InChIKeyYKMVERMANOFERI-UHFFFAOYSA-N
XLogP0.89
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2H-furan-2-id-5-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione;yttrium
CID 89050890
5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 6474954
1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 15172860
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
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,2-thiazol-5-yl)pyrimidine-2,4-dione
CID 10041109
5-bromo-1-[5-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 19350813
5-(3-bromothiophen-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211385
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 2-aminoacetate;hydrochloride
CID 44581776
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148
5-(furan-3-yl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 515215

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione (CID 18458117) is 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2COC(CO)O2)cc1-c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
The InChIKey is YKMVERMANOFERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c13-8-2-1-7(21-8)6-3-15(12(18)14-11(6)17)9-5-19-10(4-16)20-9/h1-3,9-10,16H,4-5H2,(H,14,17,18).
What are the key properties of 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione?
5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione has a molecular weight of 375.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18458117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).