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

C22H27N3O3S — CID 167880708

IUPAC2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(CO)(CO)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H27N3O3S/c1-14-3-5-16(6-4-14)18-15(2)29-21-19(18)20(28)23-17(24-21)11-25-9-7-22(12-26,13-27)8-10-25/h3-6,26-27H,7-13H2,1-2H3,(H,23,24,28)
InChIKeyQYSIABLKKWGOHA-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.84
Rot. Bonds5

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

2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 167880708) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID167880708
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(CN4CCC(CO)(CO)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H27N3O3S/c1-14-3-5-16(6-4-14)18-15(2)29-21-19(18)20(28)23-17(24-21)11-25-9-7-22(12-26,13-27)8-10-25/h3-6,26-27H,7-13H2,1-2H3,(H,23,24,28)
InChIKeyQYSIABLKKWGOHA-UHFFFAOYSA-N
XLogP2.84
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 167880708) is 2-[[4,4-bis(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-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(CN4CCC(CO)(CO)CC4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QYSIABLKKWGOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-14-3-5-16(6-4-14)18-15(2)29-21-19(18)20(28)23-17(24-21)11-25-9-7-22(12-26,13-27)8-10-25/h3-6,26-27H,7-13H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-bis(hydroxymethyl)piperidin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167880708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).