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

C20H20N4O3S — CID 136615866

IUPAC2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1cccc(CSc2nc(CC(=O)NCc3ccncc3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H20N4O3S/c1-27-17-4-2-3-15(9-17)13-28-20-23-16(11-19(26)24-20)10-18(25)22-12-14-5-7-21-8-6-14/h2-9,11H,10,12-13H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyAHWOSQNELUIGQV-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.32
Rot. Bonds8

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

2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 136615866) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID136615866
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1cccc(CSc2nc(CC(=O)NCc3ccncc3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H20N4O3S/c1-27-17-4-2-3-15(9-17)13-28-20-23-16(11-19(26)24-20)10-18(25)22-12-14-5-7-21-8-6-14/h2-9,11H,10,12-13H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyAHWOSQNELUIGQV-UHFFFAOYSA-N
XLogP2.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615978
N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616868
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952709
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136617240
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 136615866) is 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide is COc1cccc(CSc2nc(CC(=O)NCc3ccncc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is AHWOSQNELUIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-17-4-2-3-15(9-17)13-28-20-23-16(11-19(26)24-20)10-18(25)22-12-14-5-7-21-8-6-14/h2-9,11H,10,12-13H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 396.47 g/mol, XLogP of 2.32, 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]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 136615866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).