2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

C18H17N3OS — CID 18470432

IUPAC2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C18H17N3OS/c1-13-7-8-15(10-19-13)9-16-11-20-18(21-17(16)22)23-12-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)
InChIKeyHWUJZFCDCOETJM-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.36
Rot. Bonds5

About 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 18470432) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID18470432
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C18H17N3OS/c1-13-7-8-15(10-19-13)9-16-11-20-18(21-17(16)22)23-12-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)
InChIKeyHWUJZFCDCOETJM-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 18470432) is 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is HWUJZFCDCOETJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-13-7-8-15(10-19-13)9-16-11-20-18(21-17(16)22)23-12-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,20,21,22).
What are the key properties of 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 323.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 18470432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).