5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C15H11BrN4O4S2 — CID 2920643

IUPAC5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C(c1ccc(Br)cc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H11BrN4O4S2/c16-6-3-1-5(2-4-6)7(8-10(21)17-14(25)18-11(8)22)9-12(23)19-15(26)20-13(9)24/h1-4,7H,(H3,17,18,21,22,25)(H3,19,20,23,24,26)
InChIKeyUMEFKESQQBXSIE-UHFFFAOYSA-N
MW455.32 g/mol
LogP2.53
Rot. Bonds3

About 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2920643) has the molecular formula C15H11BrN4O4S2 and a molecular weight of 455.32 g/mol. Its IUPAC name is 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2920643
Molecular FormulaC15H11BrN4O4S2
Molecular Weight455.32 g/mol
Exact Mass453.94
IUPAC Name5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c(O)c1C(c1ccc(Br)cc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H11BrN4O4S2/c16-6-3-1-5(2-4-6)7(8-10(21)17-14(25)18-11(8)22)9-12(23)19-15(26)20-13(9)24/h1-4,7H,(H3,17,18,21,22,25)(H3,19,20,23,24,26)
InChIKeyUMEFKESQQBXSIE-UHFFFAOYSA-N
XLogP2.53
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.32
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 2920643) is 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]c(O)c1C(c1ccc(Br)cc1)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is UMEFKESQQBXSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O4S2/c16-6-3-1-5(2-4-6)7(8-10(21)17-14(25)18-11(8)22)9-12(23)19-15(26)20-13(9)24/h1-4,7H,(H3,17,18,21,22,25)(H3,19,20,23,24,26).
What are the key properties of 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 455.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2920643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).