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

C22H18N2O2S — CID 42617970

IUPAC5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C22H18N2O2S/c1-24-20(15-8-3-2-4-9-15)18(21(26)23-22(24)27)13-17-16-10-6-5-7-14(16)11-12-19(17)25/h2-12,25H,13H2,1H3,(H,23,26,27)
InChIKeyBJYURHATIUNIIT-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.56
Rot. Bonds3

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

5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 42617970) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID42617970
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C22H18N2O2S/c1-24-20(15-8-3-2-4-9-15)18(21(26)23-22(24)27)13-17-16-10-6-5-7-14(16)11-12-19(17)25/h2-12,25H,13H2,1H3,(H,23,26,27)
InChIKeyBJYURHATIUNIIT-UHFFFAOYSA-N
XLogP4.56
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.56
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 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one (CID 42617970) is 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one is Cn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BJYURHATIUNIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-24-20(15-8-3-2-4-9-15)18(21(26)23-22(24)27)13-17-16-10-6-5-7-14(16)11-12-19(17)25/h2-12,25H,13H2,1H3,(H,23,26,27).
What are the key properties of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one?
5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 42617970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).