3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate

C20H17ClN3O2S- — CID 7144727

IUPAC3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)[O-])c2)n1
InChIInChI=1S/C20H18ClN3O2S/c1-24(12-14-6-3-2-4-7-14)18-11-17(21)22-20(23-18)27-13-15-8-5-9-16(10-15)19(25)26/h2-11H,12-13H2,1H3,(H,25,26)/p-1
InChIKeyJQTQJDIFDDQKGK-UHFFFAOYSA-M
MW398.90 g/mol
LogP3.42
Rot. Bonds7

About 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 7144727) has the molecular formula C20H17ClN3O2S- and a molecular weight of 398.90 g/mol. Its IUPAC name is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID7144727
Molecular FormulaC20H17ClN3O2S-
Molecular Weight398.90 g/mol
Exact Mass398.07
IUPAC Name3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)[O-])c2)n1
InChIInChI=1S/C20H18ClN3O2S/c1-24(12-14-6-3-2-4-7-14)18-11-17(21)22-20(23-18)27-13-15-8-5-9-16(10-15)19(25)26/h2-11H,12-13H2,1H3,(H,25,26)/p-1
InChIKeyJQTQJDIFDDQKGK-UHFFFAOYSA-M
XLogP3.42
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3-methoxypropyl)benzamide
CID 42754274
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42660432
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 42754264
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42754471
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 3519807
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 42660484
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate (CID 7144727) is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate is CN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)[O-])c2)n1.
What is the InChIKey of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is JQTQJDIFDDQKGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18ClN3O2S/c1-24(12-14-6-3-2-4-7-14)18-11-17(21)22-20(23-18)27-13-15-8-5-9-16(10-15)19(25)26/h2-11H,12-13H2,1H3,(H,25,26)/p-1.
What are the key properties of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate?
3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 398.90 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7144727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).