N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

C25H29ClN4OS — CID 4539621

IUPACN-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C25H29ClN4OS/c1-3-29(4-2)23-17-22(26)27-25(28-23)32-19-24(31)30(18-21-13-9-6-10-14-21)16-15-20-11-7-5-8-12-20/h5-14,17H,3-4,15-16,18-19H2,1-2H3
InChIKeyJBTHSQBGGLNPDN-UHFFFAOYSA-N
MW469.05 g/mol
LogP5.34
Rot. Bonds11

About N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 4539621) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID4539621
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC NameN-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C25H29ClN4OS/c1-3-29(4-2)23-17-22(26)27-25(28-23)32-19-24(31)30(18-21-13-9-6-10-14-21)16-15-20-11-7-5-8-12-20/h5-14,17H,3-4,15-16,18-19H2,1-2H3
InChIKeyJBTHSQBGGLNPDN-UHFFFAOYSA-N
XLogP5.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7351315
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4265319
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 42753919
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5099411
1-(4-acetylpiperazin-1-yl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylethanone
CID 42754050
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3515934

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 4539621) is N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is CCN(CC)c1cc(Cl)nc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is JBTHSQBGGLNPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-3-29(4-2)23-17-22(26)27-25(28-23)32-19-24(31)30(18-21-13-9-6-10-14-21)16-15-20-11-7-5-8-12-20/h5-14,17H,3-4,15-16,18-19H2,1-2H3.
What are the key properties of N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 469.05 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 4539621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).