5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one

C14H13BrN2O4 — CID 115278466

IUPAC5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2COCCO2)nc(O)c1-c1cccc(Br)c1
InChIInChI=1S/C14H13BrN2O4/c15-9-3-1-2-8(6-9)11-13(18)16-12(17-14(11)19)10-7-20-4-5-21-10/h1-3,6,10H,4-5,7H2,(H2,16,17,18,19)
InChIKeyDNNUXOZPLLVWJM-UHFFFAOYSA-N
MW353.17 g/mol
LogP1.99
Rot. Bonds2

About 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one

5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 115278466) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID115278466
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2COCCO2)nc(O)c1-c1cccc(Br)c1
InChIInChI=1S/C14H13BrN2O4/c15-9-3-1-2-8(6-9)11-13(18)16-12(17-14(11)19)10-7-20-4-5-21-10/h1-3,6,10H,4-5,7H2,(H2,16,17,18,19)
InChIKeyDNNUXOZPLLVWJM-UHFFFAOYSA-N
XLogP1.99
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one (CID 115278466) is 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(C2COCCO2)nc(O)c1-c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is DNNUXOZPLLVWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-9-3-1-2-8(6-9)11-13(18)16-12(17-14(11)19)10-7-20-4-5-21-10/h1-3,6,10H,4-5,7H2,(H2,16,17,18,19).
What are the key properties of 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one?
5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 353.17 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-(1,4-dioxan-2-yl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 115278466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).