N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide

C18H16ClN5OS — CID 58905014

IUPACN-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C18H16ClN5OS/c1-24(11-13-5-6-16(19)22-10-13)17(25)12-26-18-21-9-7-15(23-18)14-4-2-3-8-20-14/h2-10H,11-12H2,1H3
InChIKeyXUQKHLUEVNDGKX-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.34
Rot. Bonds6

About N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide

N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 58905014) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
PubChem CID58905014
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C18H16ClN5OS/c1-24(11-13-5-6-16(19)22-10-13)17(25)12-26-18-21-9-7-15(23-18)14-4-2-3-8-20-14/h2-10H,11-12H2,1H3
InChIKeyXUQKHLUEVNDGKX-UHFFFAOYSA-N
XLogP3.34
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905098
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904910
2-(dimethylcarbamoylsulfanyl)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904819
2-methoxyethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905005
ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 142164815
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(6-chloro-3-pyridinyl)methyl]-N-methylacetamide
CID 78863648
methyl (Z)-3-methoxy-4-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylbut-2-enoate
CID 58904810
3-acetyloxybutan-2-yl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905046
2-(diacetylamino)ethyl 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58904917
N-cyclopropyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58904928
N-[(6-chloro-3-pyridinyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 78863654
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide
CID 58905109

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide (CID 58905014) is N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide is CN(Cc1ccc(Cl)nc1)C(=O)CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is XUQKHLUEVNDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c1-24(11-13-5-6-16(19)22-10-13)17(25)12-26-18-21-9-7-15(23-18)14-4-2-3-8-20-14/h2-10H,11-12H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide?
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 385.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 58905014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).