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

C25H29N3O5S — CID 136616367

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]2)c1
InChIInChI=1S/C25H29N3O5S/c1-16-20(14-23(29)26-11-10-17-8-9-21(32-3)22(13-17)33-4)24(30)28-25(27-16)34-15-18-6-5-7-19(12-18)31-2/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyORCBIDDRKUOLMG-UHFFFAOYSA-N
MW483.59 g/mol
LogP3.30
Rot. Bonds11

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (PubChem CID 136616367) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
PubChem CID136616367
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]2)c1
InChIInChI=1S/C25H29N3O5S/c1-16-20(14-23(29)26-11-10-17-8-9-21(32-3)22(13-17)33-4)24(30)28-25(27-16)34-15-18-6-5-7-19(12-18)31-2/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyORCBIDDRKUOLMG-UHFFFAOYSA-N
XLogP3.30
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
CID 136616421
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616415
N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 136616364
N-(2-ethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616427
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136616372
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 47041902
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 136616177

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (CID 136616367) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is COc1cccc(CSc2nc(C)c(CC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The InChIKey is ORCBIDDRKUOLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-16-20(14-23(29)26-11-10-17-8-9-21(32-3)22(13-17)33-4)24(30)28-25(27-16)34-15-18-6-5-7-19(12-18)31-2/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide has a molecular weight of 483.59 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 136616367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).