2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C25H24N4OS — CID 18470385

IUPAC2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(CCCc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C25H24N4OS/c30-24-23(14-22-15-26-19-27-16-22)17-29(13-7-12-20-8-3-1-4-9-20)25(28-24)31-18-21-10-5-2-6-11-21/h1-6,8-11,15-17,19H,7,12-14,18H2
InChIKeyGIKKVOFXYAIOCI-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.55
Rot. Bonds9

About 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470385) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470385
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccccc2)n(CCCc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C25H24N4OS/c30-24-23(14-22-15-26-19-27-16-22)17-29(13-7-12-20-8-3-1-4-9-20)25(28-24)31-18-21-10-5-2-6-11-21/h1-6,8-11,15-17,19H,7,12-14,18H2
InChIKeyGIKKVOFXYAIOCI-UHFFFAOYSA-N
XLogP4.55
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.55
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]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
CID 21936282
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

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470385) is 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccccc2)n(CCCc2ccccc2)cc1Cc1cncnc1.
What is the InChIKey of 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is GIKKVOFXYAIOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c30-24-23(14-22-15-26-19-27-16-22)17-29(13-7-12-20-8-3-1-4-9-20)25(28-24)31-18-21-10-5-2-6-11-21/h1-6,8-11,15-17,19H,7,12-14,18H2.
What are the key properties of 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 428.56 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(3-phenylpropyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).