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

C20H27N3O3S — CID 136616421

IUPAC2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)Cc1c(C)nc(SCc2cccc(OC)c2)[nH]c1=O
InChIInChI=1S/C20H27N3O3S/c1-4-5-6-10-21-18(24)12-17-14(2)22-20(23-19(17)25)27-13-15-8-7-9-16(11-15)26-3/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyFWWDYSDFPRPOOW-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.23
Rot. Bonds10

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

2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide (PubChem CID 136616421) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
PubChem CID136616421
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)Cc1c(C)nc(SCc2cccc(OC)c2)[nH]c1=O
InChIInChI=1S/C20H27N3O3S/c1-4-5-6-10-21-18(24)12-17-14(2)22-20(23-19(17)25)27-13-15-8-7-9-16(11-15)26-3/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,21,24)(H,22,23,25)
InChIKeyFWWDYSDFPRPOOW-UHFFFAOYSA-N
XLogP3.23
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3,4-dimethoxyphenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616367
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616415
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
N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136616372
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(2-methylpropyl)acetamide
CID 136616544
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136616524

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide?
The IUPAC name of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide (CID 136616421) is 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide?
The canonical SMILES for 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide is CCCCCNC(=O)Cc1c(C)nc(SCc2cccc(OC)c2)[nH]c1=O.
What is the InChIKey of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide?
The InChIKey is FWWDYSDFPRPOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-4-5-6-10-21-18(24)12-17-14(2)22-20(23-19(17)25)27-13-15-8-7-9-16(11-15)26-3/h7-9,11H,4-6,10,12-13H2,1-3H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide?
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide has a molecular weight of 389.52 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-pentylacetamide is sourced from PubChem (CID 136616421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).