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

C29H24N2O3S — CID 90666431

IUPAC5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C29H24N2O3S/c1-34-22-14-11-19(12-15-22)18-31-27(21-8-3-2-4-9-21)25(28(33)30-29(31)35)17-24-23-10-6-5-7-20(23)13-16-26(24)32/h2-16,32H,17-18H2,1H3,(H,30,33,35)
InChIKeyRLXHCVUYEKLTNR-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.08
Rot. Bonds6

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

5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 90666431) has the molecular formula C29H24N2O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID90666431
Molecular FormulaC29H24N2O3S
Molecular Weight480.59 g/mol
Exact Mass480.15
IUPAC Name5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1
InChIInChI=1S/C29H24N2O3S/c1-34-22-14-11-19(12-15-22)18-31-27(21-8-3-2-4-9-21)25(28(33)30-29(31)35)17-24-23-10-6-5-7-20(23)13-16-26(24)32/h2-16,32H,17-18H2,1H3,(H,30,33,35)
InChIKeyRLXHCVUYEKLTNR-UHFFFAOYSA-N
XLogP6.08
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Cambinol
CID 3246390
1-Butyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
CID 42617974
5-[(2-Hydroxynaphthalen-1-yl)methyl]-6-phenyl-1-propyl-2-sulfanylidenepyrimidin-4-one
CID 42617973
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(2-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 42617959
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(3-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 42617960
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methylphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 42617961
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-1H-pyrimidine-2,4-dione
CID 42617955
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 42617957
5-[(2-hydroxy-5-phenylphenyl)methyl]-6-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 42617958
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-iodophenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 42617963
5-[(2-Hydroxynaphthalen-1-yl)methyl]-1-methyl-6-phenyl-2-sulfanylidenepyrimidin-4-one
CID 42617970
1-Ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
CID 42617971

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one (CID 90666431) is 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one is COc1ccc(Cn2c(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]c2=S)cc1.
What is the InChIKey of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RLXHCVUYEKLTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3S/c1-34-22-14-11-19(12-15-22)18-31-27(21-8-3-2-4-9-21)25(28(33)30-29(31)35)17-24-23-10-6-5-7-20(23)13-16-26(24)32/h2-16,32H,17-18H2,1H3,(H,30,33,35).
What are the key properties of 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 480.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxynaphthalen-1-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 90666431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).