2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide

C21H22N4O3S — CID 136616364

IUPAC2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)NCc3cccnc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O3S/c1-14-18(10-19(26)23-12-16-6-4-8-22-11-16)20(27)25-21(24-14)29-13-15-5-3-7-17(9-15)28-2/h3-9,11H,10,12-13H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyLBCOVDGGCHJLFE-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.63
Rot. Bonds8

About 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 136616364) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID136616364
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)NCc3cccnc3)c(=O)[nH]2)c1
InChIInChI=1S/C21H22N4O3S/c1-14-18(10-19(26)23-12-16-6-4-8-22-11-16)20(27)25-21(24-14)29-13-15-5-3-7-17(9-15)28-2/h3-9,11H,10,12-13H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyLBCOVDGGCHJLFE-UHFFFAOYSA-N
XLogP2.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616464
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616415
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
CID 136616421
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616367
N-(2-ethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616427
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136616524
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136616372
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pyridin-3-ylacetamide
CID 136616517
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 136616364) is 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1cccc(CSc2nc(C)c(CC(=O)NCc3cccnc3)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is LBCOVDGGCHJLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-18(10-19(26)23-12-16-6-4-8-22-11-16)20(27)25-21(24-14)29-13-15-5-3-7-17(9-15)28-2/h3-9,11H,10,12-13H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 136616364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).