2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H25N3O3S — CID 167817418

IUPAC2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(O)C(CO)C4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H25N3O3S/c1-12-3-5-14(6-4-12)18-13(2)28-21-19(18)20(27)22-17(23-21)10-24-8-7-16(26)15(9-24)11-25/h3-6,15-16,25-26H,7-11H2,1-2H3,(H,22,23,27)
InChIKeyFGDVNYBFKJQMSI-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.44
Rot. Bonds4

About 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167817418) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167817418
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(O)C(CO)C4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H25N3O3S/c1-12-3-5-14(6-4-12)18-13(2)28-21-19(18)20(27)22-17(23-21)10-24-8-7-16(26)15(9-24)11-25/h3-6,15-16,25-26H,7-11H2,1-2H3,(H,22,23,27)
InChIKeyFGDVNYBFKJQMSI-UHFFFAOYSA-N
XLogP2.44
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 167817418) is 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CN4CCC(O)C(CO)C4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FGDVNYBFKJQMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-12-3-5-14(6-4-12)18-13(2)28-21-19(18)20(27)22-17(23-21)10-24-8-7-16(26)15(9-24)11-25/h3-6,15-16,25-26H,7-11H2,1-2H3,(H,22,23,27).
What are the key properties of 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 399.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167817418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).