N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide

C23H25ClN4OS — CID 3983689

IUPACN-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H25ClN4OS/c1-3-28(4-2)20-15-19(24)25-23(26-20)30-16-21(29)27-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,22H,3-4,16H2,1-2H3,(H,27,29)
InChIKeyBAOLTNJMVKOTLU-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.97
Rot. Bonds9

About N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3983689) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3983689
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC NameN-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)c1cc(Cl)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H25ClN4OS/c1-3-28(4-2)20-15-19(24)25-23(26-20)30-16-21(29)27-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,22H,3-4,16H2,1-2H3,(H,27,29)
InChIKeyBAOLTNJMVKOTLU-UHFFFAOYSA-N
XLogP4.97
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.97
H-Bond Donors ≤ 51
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
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42753930
N-benzyl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4539621
N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810110
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42763965
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 42753919
(2S)-4-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 98163423
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091
2-[4-[benzyl-[2-(dimethylamino)ethyl]amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4694838

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide (CID 3983689) is N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide is CCN(CC)c1cc(Cl)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BAOLTNJMVKOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c1-3-28(4-2)20-15-19(24)25-23(26-20)30-16-21(29)27-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,22H,3-4,16H2,1-2H3,(H,27,29).
What are the key properties of N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 441.00 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3983689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).