2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C22H29N5OS — CID 50858266

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C\c2ccc3c(c2)C(C)CC(C)(C)N3C)n1
InChIInChI=1S/C22H29N5OS/c1-14-11-22(4,5)27(6)19-8-7-17(10-18(14)19)12-23-26-20(28)13-29-21-24-15(2)9-16(3)25-21/h7-10,12,14H,11,13H2,1-6H3,(H,26,28)/b23-12-
InChIKeyPCKAILIXLLFZRO-FMCGGJTJSA-N
MW411.58 g/mol
LogP4.06
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50858266) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
PubChem CID50858266
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C\c2ccc3c(c2)C(C)CC(C)(C)N3C)n1
InChIInChI=1S/C22H29N5OS/c1-14-11-22(4,5)27(6)19-8-7-17(10-18(14)19)12-23-26-20(28)13-29-21-24-15(2)9-16(3)25-21/h7-10,12,14H,11,13H2,1-6H3,(H,26,28)/b23-12-
InChIKeyPCKAILIXLLFZRO-FMCGGJTJSA-N
XLogP4.06
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170304
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885591
2-cyano-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]acetamide
CID 99885593
4-methyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858351
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
4-fluoro-N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885492
N-[(Z)-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]pyridine-2-carboxamide
CID 99885543
N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]naphthalene-2-carboxamide
CID 133170197
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
1-phenyl-3-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 50858288
4-chloro-N-[(Z)-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885631
1-phenyl-3-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]urea
CID 133170319

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50858266) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2ccc3c(c2)C(C)CC(C)(C)N3C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is PCKAILIXLLFZRO-FMCGGJTJSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-14-11-22(4,5)27(6)19-8-7-17(10-18(14)19)12-23-26-20(28)13-29-21-24-15(2)9-16(3)25-21/h7-10,12,14H,11,13H2,1-6H3,(H,26,28)/b23-12-.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 411.58 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50858266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).