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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Related Compounds

4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
(2E,5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135493319
4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135496702
4-methyl-2-[(6-methylquinolin-8-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135520015
(2Z,5Z)-2-[(3-methylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547125
2-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
CID 14576956
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470089
2-[8-(3-Chloro-phenyl)-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470125
5-(6-Methyl-pyridin-3-ylmethyl)-2-(7-phenyl-heptylsulfanyl)-1H-pyrimidin-4-one
CID 18470209
2-[9-(4-Chloro-phenyl)-9-oxo-nonylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470258
2-(9-Phenyl-nonylsulfanyl)-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470272
2-[7-(4-Chloro-phenylsulfanyl)-heptylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470390

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).