3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one

C13H15N3OS — CID 166530382

IUPAC3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one
SMILESCN(C)Sc1ccc(Cn2cnccc2=O)cc1
InChIInChI=1S/C13H15N3OS/c1-15(2)18-12-5-3-11(4-6-12)9-16-10-14-8-7-13(16)17/h3-8,10H,9H2,1-2H3
InChIKeyHMUVELHHNMFUHX-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.86
Rot. Bonds4

About 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one

3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 166530382) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one
PubChem CID166530382
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one
SMILESCN(C)Sc1ccc(Cn2cnccc2=O)cc1
InChIInChI=1S/C13H15N3OS/c1-15(2)18-12-5-3-11(4-6-12)9-16-10-14-8-7-13(16)17/h3-8,10H,9H2,1-2H3
InChIKeyHMUVELHHNMFUHX-UHFFFAOYSA-N
XLogP1.86
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-iodo-N-methyl-4-[(6-oxopyrimidin-1-yl)methyl]benzamide
CID 163992406
3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 102794596
3-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrimidin-4-one
CID 166530336
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
ethane;3-[[4-(1H-imidazol-5-yl)phenyl]methyl]pyrimidin-4-one;molecular hydrogen
CID 166530333
3-[(6-hydrazinyl-3-pyridinyl)methyl]pyrimidin-4-one
CID 63768858
3-propylpyrimidin-4-one
CID 115679465
ethane;molecular hydrogen;4-[(6-oxopyrimidin-1-yl)methyl]-N-propan-2-ylbenzamide;4-[(6-oxopyrimidin-1-yl)methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 166530447
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 115696938
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 116622801
3-butylpyrimidin-4-one
CID 115679478
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidin-4-one
CID 115679490

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one (CID 166530382) is 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one is CN(C)Sc1ccc(Cn2cnccc2=O)cc1.
What is the InChIKey of 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is HMUVELHHNMFUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-15(2)18-12-5-3-11(4-6-12)9-16-10-14-8-7-13(16)17/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one?
3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 261.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylaminosulfanyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 166530382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).