3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide

C20H18ClFN4OS — CID 3640235

IUPAC3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)Nc3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H18ClFN4OS/c1-26(2)18-11-17(21)24-20(25-18)28-12-13-4-3-5-14(10-13)19(27)23-16-8-6-15(22)7-9-16/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeyMWUAEWNQJPTHTF-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.88
Rot. Bonds6

About 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide

3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 3640235) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID3640235
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC Name3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCN(C)c1cc(Cl)nc(SCc2cccc(C(=O)Nc3ccc(F)cc3)c2)n1
InChIInChI=1S/C20H18ClFN4OS/c1-26(2)18-11-17(21)24-20(25-18)28-12-13-4-3-5-14(10-13)19(27)23-16-8-6-15(22)7-9-16/h3-11H,12H2,1-2H3,(H,23,27)
InChIKeyMWUAEWNQJPTHTF-UHFFFAOYSA-N
XLogP4.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 42831033
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42754463
4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
CID 42766284
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7144727
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42660464
3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-cyclohexylbenzamide
CID 42754278
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3950200
N-(4-fluorophenyl)-3-propylbenzamide
CID 67124945

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide (CID 3640235) is 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide is CN(C)c1cc(Cl)nc(SCc2cccc(C(=O)Nc3ccc(F)cc3)c2)n1.
What is the InChIKey of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is MWUAEWNQJPTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c1-26(2)18-11-17(21)24-20(25-18)28-12-13-4-3-5-14(10-13)19(27)23-16-8-6-15(22)7-9-16/h3-11H,12H2,1-2H3,(H,23,27).
What are the key properties of 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 416.91 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 3640235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).