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

C22H23N3O3S — CID 136616868

IUPACN-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3C)n2)c1
InChIInChI=1S/C22H23N3O3S/c1-15-6-3-4-8-17(15)14-29-22-24-18(12-21(27)25-22)11-20(26)23-13-16-7-5-9-19(10-16)28-2/h3-10,12H,11,13-14H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyCSBOGQYFIODKEP-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.24
Rot. Bonds8

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

N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 136616868) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID136616868
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3C)n2)c1
InChIInChI=1S/C22H23N3O3S/c1-15-6-3-4-8-17(15)14-29-22-24-18(12-21(27)25-22)11-20(26)23-13-16-7-5-9-19(10-16)28-2/h3-10,12H,11,13-14H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyCSBOGQYFIODKEP-UHFFFAOYSA-N
XLogP3.24
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866
N-[(3-methoxyphenyl)methyl]-2-[2-[2-(N-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617298
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136617240
N-(2,4-dimethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615921
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952709
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616464

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 136616868) is N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is COc1cccc(CNC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3C)n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is CSBOGQYFIODKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-6-3-4-8-17(15)14-29-22-24-18(12-21(27)25-22)11-20(26)23-13-16-7-5-9-19(10-16)28-2/h3-10,12H,11,13-14H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 409.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[2-[(2-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 136616868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).