5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one

C15H11BrN4O4 — CID 3816371

IUPAC5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C(c1ccc(Br)cc1)c1c(O)nc[nH]c1=O
InChIInChI=1S/C15H11BrN4O4/c16-8-3-1-7(2-4-8)9(10-12(21)17-5-18-13(10)22)11-14(23)19-6-20-15(11)24/h1-6,9H,(H2,17,18,21,22)(H2,19,20,23,24)
InChIKeyBVBGFSFBMZMBLB-UHFFFAOYSA-N
MW391.18 g/mol
LogP1.21
Rot. Bonds3

About 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one

5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 3816371) has the molecular formula C15H11BrN4O4 and a molecular weight of 391.18 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID3816371
Molecular FormulaC15H11BrN4O4
Molecular Weight391.18 g/mol
Exact Mass390.00
IUPAC Name5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(O)c1C(c1ccc(Br)cc1)c1c(O)nc[nH]c1=O
InChIInChI=1S/C15H11BrN4O4/c16-8-3-1-7(2-4-8)9(10-12(21)17-5-18-13(10)22)11-14(23)19-6-20-15(11)24/h1-6,9H,(H2,17,18,21,22)(H2,19,20,23,24)
InChIKeyBVBGFSFBMZMBLB-UHFFFAOYSA-N
XLogP1.21
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 3816371) is 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]cnc(O)c1C(c1ccc(Br)cc1)c1c(O)nc[nH]c1=O.
What is the InChIKey of 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is BVBGFSFBMZMBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O4/c16-8-3-1-7(2-4-8)9(10-12(21)17-5-18-13(10)22)11-14(23)19-6-20-15(11)24/h1-6,9H,(H2,17,18,21,22)(H2,19,20,23,24).
What are the key properties of 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 391.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 3816371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).