5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate

C19H17N2OS- — CID 3840566

IUPAC5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate
SMILESCc1nc(SCc2ccccc2)nc([O-])c1Cc1ccccc1
InChIInChI=1S/C19H18N2OS/c1-14-17(12-15-8-4-2-5-9-15)18(22)21-19(20-14)23-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,21,22)/p-1
InChIKeyLIYSCBNCRXLCEY-UHFFFAOYSA-M
MW321.43 g/mol
LogP3.74
Rot. Bonds5

About 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate

5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate (PubChem CID 3840566) has the molecular formula C19H17N2OS- and a molecular weight of 321.43 g/mol. Its IUPAC name is 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate.

Molecular Properties

Compound Name5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate
PubChem CID3840566
Molecular FormulaC19H17N2OS-
Molecular Weight321.43 g/mol
Exact Mass321.11
IUPAC Name5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate
SMILESCc1nc(SCc2ccccc2)nc([O-])c1Cc1ccccc1
InChIInChI=1S/C19H18N2OS/c1-14-17(12-15-8-4-2-5-9-15)18(22)21-19(20-14)23-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,21,22)/p-1
InChIKeyLIYSCBNCRXLCEY-UHFFFAOYSA-M
XLogP3.74
TPSA48.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
2-benzylsulfanyl-4,7-dimethylquinazoline
CID 750429
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
3,4-dibenzyl-2,6-dimethylpyridine
CID 139645873
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
5-benzyl-4-chloro-2-(ethylsulfanylmethyl)-6-methylpyrimidine
CID 82168960
(2-benzyl-4,6-dimethylpyrimidin-5-yl)methanamine
CID 28916465
6-benzyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 46861690
2-benzylsulfanyl-4-(2-methylphenoxy)-6-phenylpyrimidine
CID 46033135
2-benzylsulfanyl-4-(3,5-dimethylphenoxy)-6-ethylpyrimidine
CID 46033420

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate?
The IUPAC name of 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate (CID 3840566) is 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate.
What is the SMILES notation for 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate?
The canonical SMILES for 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate is Cc1nc(SCc2ccccc2)nc([O-])c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate?
The InChIKey is LIYSCBNCRXLCEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N2OS/c1-14-17(12-15-8-4-2-5-9-15)18(22)21-19(20-14)23-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,21,22)/p-1.
What are the key properties of 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate?
5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate has a molecular weight of 321.43 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-benzylsulfanyl-6-methylpyrimidin-4-olate is sourced from PubChem (CID 3840566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).