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

C18H23N3O2S — CID 45106056

IUPAC6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-11-3-5-13(6-4-11)15(21-9-7-12(2)8-10-21)14-16(22)19-18(24)20-17(14)23/h3-6,12,15H,7-10H2,1-2H3,(H3,19,20,22,23,24)
InChIKeySLVUYTZRPXWUTC-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.27
Rot. Bonds3

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

6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 45106056) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID45106056
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-11-3-5-13(6-4-11)15(21-9-7-12(2)8-10-21)14-16(22)19-18(24)20-17(14)23/h3-6,12,15H,7-10H2,1-2H3,(H3,19,20,22,23,24)
InChIKeySLVUYTZRPXWUTC-UHFFFAOYSA-N
XLogP3.27
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.27
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 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 45106056) is 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1ccc(C(c2c(O)[nH]c(=S)[nH]c2=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is SLVUYTZRPXWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-11-3-5-13(6-4-11)15(21-9-7-12(2)8-10-21)14-16(22)19-18(24)20-17(14)23/h3-6,12,15H,7-10H2,1-2H3,(H3,19,20,22,23,24).
What are the key properties of 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 345.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 45106056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).