(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one

C12H14N2OS — CID 40642535

IUPAC(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESC[C@@H]1CC(=O)NC(SCc2ccccc2)=N1
InChIInChI=1S/C12H14N2OS/c1-9-7-11(15)14-12(13-9)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14,15)/t9-/m1/s1
InChIKeyVYRUXUFETPPKGS-SECBINFHSA-N
MW234.32 g/mol
LogP2.18
Rot. Bonds2

About (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one

(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 40642535) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID40642535
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESC[C@@H]1CC(=O)NC(SCc2ccccc2)=N1
InChIInChI=1S/C12H14N2OS/c1-9-7-11(15)14-12(13-9)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14,15)/t9-/m1/s1
InChIKeyVYRUXUFETPPKGS-SECBINFHSA-N
XLogP2.18
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 2-phenylethanethioate
CID 40642590
2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 40571674
(4R)-2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40617400
2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
CID 4113681
2-benzylsulfanyl-1H-pyrimidine-4,6-dione
CID 4235692
4-[[2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 4081638
(4R)-4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 40640677
N-(2-hydroxyethyl)-2-[[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 40617398
S-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 4-fluorobenzenecarbothioate
CID 40646046
N-[(2S)-2-hydroxypropyl]-2-[[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 40595577
S-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl] 3-chlorobenzenecarbothioate
CID 40642523
N-[3-(dimethylamino)propyl]-2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 4065657

Frequently Asked Questions

What is the IUPAC name of (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one (CID 40642535) is (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one is C[C@@H]1CC(=O)NC(SCc2ccccc2)=N1.
What is the InChIKey of (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is VYRUXUFETPPKGS-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-9-7-11(15)14-12(13-9)16-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14,15)/t9-/m1/s1.
What are the key properties of (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
(4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 234.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-benzylsulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 40642535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).