1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one

C25H24N2O2S — CID 42617974

IUPAC1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C25H24N2O2S/c1-2-3-15-27-23(18-10-5-4-6-11-18)21(24(29)26-25(27)30)16-20-19-12-8-7-9-17(19)13-14-22(20)28/h4-14,28H,2-3,15-16H2,1H3,(H,26,29,30)
InChIKeyGYXPQIXPVICQOQ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.82
Rot. Bonds6

About 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one

1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 42617974) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID42617974
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C25H24N2O2S/c1-2-3-15-27-23(18-10-5-4-6-11-18)21(24(29)26-25(27)30)16-20-19-12-8-7-9-17(19)13-14-22(20)28/h4-14,28H,2-3,15-16H2,1H3,(H,26,29,30)
InChIKeyGYXPQIXPVICQOQ-UHFFFAOYSA-N
XLogP5.82
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one (CID 42617974) is 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one is CCCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GYXPQIXPVICQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-2-3-15-27-23(18-10-5-4-6-11-18)21(24(29)26-25(27)30)16-20-19-12-8-7-9-17(19)13-14-22(20)28/h4-14,28H,2-3,15-16H2,1H3,(H,26,29,30).
What are the key properties of 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 416.55 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 42617974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).