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

C19H20N4O2S — CID 18470436

IUPAC2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESCOCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-25-8-7-23-12-17(9-16-10-20-14-21-11-16)18(24)22-19(23)26-13-15-5-3-2-4-6-15/h2-6,10-12,14H,7-9,13H2,1H3
InChIKeyFVCKIIMWPGLEFX-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.56
Rot. Bonds8

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

2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470436) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470436
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESCOCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1
InChIInChI=1S/C19H20N4O2S/c1-25-8-7-23-12-17(9-16-10-20-14-21-11-16)18(24)22-19(23)26-13-15-5-3-2-4-6-15/h2-6,10-12,14H,7-9,13H2,1H3
InChIKeyFVCKIIMWPGLEFX-UHFFFAOYSA-N
XLogP2.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470436) is 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is COCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is FVCKIIMWPGLEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-25-8-7-23-12-17(9-16-10-20-14-21-11-16)18(24)22-19(23)26-13-15-5-3-2-4-6-15/h2-6,10-12,14H,7-9,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 368.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(2-methoxyethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).