1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

C16H13BrN4OS — CID 18470197

IUPAC1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(Br)cc2)cc1Cc1cncnc1
InChIInChI=1S/C16H13BrN4OS/c17-14-3-1-11(2-4-14)8-21-9-13(15(22)20-16(21)23)5-12-6-18-10-19-7-12/h1-4,6-7,9-10H,5,8H2,(H,20,22,23)
InChIKeyHVTQUDQMKIDUOY-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.10
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one

1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 18470197) has the molecular formula C16H13BrN4OS and a molecular weight of 389.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID18470197
Molecular FormulaC16H13BrN4OS
Molecular Weight389.28 g/mol
Exact Mass388.00
IUPAC Name1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2ccc(Br)cc2)cc1Cc1cncnc1
InChIInChI=1S/C16H13BrN4OS/c17-14-3-1-11(2-4-14)8-21-9-13(15(22)20-16(21)23)5-12-6-18-10-19-7-12/h1-4,6-7,9-10H,5,8H2,(H,20,22,23)
InChIKeyHVTQUDQMKIDUOY-UHFFFAOYSA-N
XLogP3.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 18470197) is 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2ccc(Br)cc2)cc1Cc1cncnc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HVTQUDQMKIDUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4OS/c17-14-3-1-11(2-4-14)8-21-9-13(15(22)20-16(21)23)5-12-6-18-10-19-7-12/h1-4,6-7,9-10H,5,8H2,(H,20,22,23).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 389.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 18470197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).