2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide

C23H27ClN6OS — CID 4694838

IUPAC2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCN(C)CCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)NCc2ccncc2)n1
InChIInChI=1S/C23H27ClN6OS/c1-29(2)12-13-30(16-19-6-4-3-5-7-19)21-14-20(24)27-23(28-21)32-17-22(31)26-15-18-8-10-25-11-9-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,26,31)
InChIKeyRNJMSDHFTSUSLE-UHFFFAOYSA-N
MW471.03 g/mol
LogP3.50
Rot. Bonds11

About 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide

2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 4694838) has the molecular formula C23H27ClN6OS and a molecular weight of 471.03 g/mol. Its IUPAC name is 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
PubChem CID4694838
Molecular FormulaC23H27ClN6OS
Molecular Weight471.03 g/mol
Exact Mass470.17
IUPAC Name2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
SMILESCN(C)CCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)NCc2ccncc2)n1
InChIInChI=1S/C23H27ClN6OS/c1-29(2)12-13-30(16-19-6-4-3-5-7-19)21-14-20(24)27-23(28-21)32-17-22(31)26-15-18-8-10-25-11-9-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,26,31)
InChIKeyRNJMSDHFTSUSLE-UHFFFAOYSA-N
XLogP3.50
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.03
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4004759
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 1058138
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5099411
4-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(4-methylphenyl)benzamide
CID 42766284
3-[[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butan-2-ylbenzamide
CID 4301235
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4612559
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 42753842
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7351315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide (CID 4694838) is 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide is CN(C)CCN(Cc1ccccc1)c1cc(Cl)nc(SCC(=O)NCc2ccncc2)n1.
What is the InChIKey of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is RNJMSDHFTSUSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6OS/c1-29(2)12-13-30(16-19-6-4-3-5-7-19)21-14-20(24)27-23(28-21)32-17-22(31)26-15-18-8-10-25-11-9-18/h3-11,14H,12-13,15-17H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide?
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 471.03 g/mol, XLogP of 3.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 4694838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).