4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one

C21H29N3OS — CID 135511200

IUPAC4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(CN2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C21H29N3OS/c1-3-16(2)26-21-22-19(14-17-10-6-4-7-11-17)18(20(25)23-21)15-24-12-8-5-9-13-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3,(H,22,23,25)
InChIKeyCOLDOTHWUKRTJC-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.24
Rot. Bonds7

About 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one

4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135511200) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135511200
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(CN2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C21H29N3OS/c1-3-16(2)26-21-22-19(14-17-10-6-4-7-11-17)18(20(25)23-21)15-24-12-8-5-9-13-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3,(H,22,23,25)
InChIKeyCOLDOTHWUKRTJC-UHFFFAOYSA-N
XLogP4.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one (CID 135511200) is 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2)c(CN2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is COLDOTHWUKRTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-3-16(2)26-21-22-19(14-17-10-6-4-7-11-17)18(20(25)23-21)15-24-12-8-5-9-13-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3,(H,22,23,25).
What are the key properties of 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one?
4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 371.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butan-2-ylsulfanyl-5-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135511200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).