2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C17H16N4OS — CID 18470273

IUPAC2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1
InChIInChI=1S/C17H16N4OS/c1-21-10-15(7-14-8-18-12-19-9-14)16(22)20-17(21)23-11-13-5-3-2-4-6-13/h2-6,8-10,12H,7,11H2,1H3
InChIKeyMYORXTDQMAGPOQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.45
Rot. Bonds5

About 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470273) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470273
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1
InChIInChI=1S/C17H16N4OS/c1-21-10-15(7-14-8-18-12-19-9-14)16(22)20-17(21)23-11-13-5-3-2-4-6-13/h2-6,8-10,12H,7,11H2,1H3
InChIKeyMYORXTDQMAGPOQ-UHFFFAOYSA-N
XLogP2.45
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]butanamide
CID 9917750
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-((E)-octadec-9-enyl)-butyramide
CID 10394633
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-acetamide
CID 18470090
N-Decyl-4-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-butyramide
CID 18470395
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18470455
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-octyl-butyramide
CID 18470590
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18540820
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide
CID 59900388
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 9840384
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-heptyl-butyramide
CID 12051594
2-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-octylacetamide
CID 17899988
2-Benzylsulfanyl-5-pyrimidin-5-ylmethyl-1-thiophen-2-ylmethyl-1H-pyrimidin-4-one
CID 17899991

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470273) is 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is MYORXTDQMAGPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21-10-15(7-14-8-18-12-19-9-14)16(22)20-17(21)23-11-13-5-3-2-4-6-13/h2-6,8-10,12H,7,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 324.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-methyl-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).