5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C19H25N3O2S — CID 45106045

IUPAC5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C19H25N3O2S/c1-11-4-6-14(7-5-11)16(22-9-12(2)8-13(3)10-22)15-17(23)20-19(25)21-18(15)24/h4-7,12-13,16H,8-10H2,1-3H3,(H3,20,21,23,24,25)
InChIKeyHICIHGDXSBSXIG-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.51
Rot. Bonds3

About 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 45106045) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID45106045
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C19H25N3O2S/c1-11-4-6-14(7-5-11)16(22-9-12(2)8-13(3)10-22)15-17(23)20-19(25)21-18(15)24/h4-7,12-13,16H,8-10H2,1-3H3,(H3,20,21,23,24,25)
InChIKeyHICIHGDXSBSXIG-UHFFFAOYSA-N
XLogP3.51
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
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-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 45106045) is 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)N2CC(C)CC(C)C2)cc1.
What is the InChIKey of 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HICIHGDXSBSXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-11-4-6-14(7-5-11)16(22-9-12(2)8-13(3)10-22)15-17(23)20-19(25)21-18(15)24/h4-7,12-13,16H,8-10H2,1-3H3,(H3,20,21,23,24,25).
What are the key properties of 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 359.50 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylpiperidin-1-yl)-(4-methylphenyl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 45106045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).