2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C22H22FN3O3S — CID 136615742

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN3O3S/c1-29-19-8-4-15(5-9-19)10-11-24-20(27)12-18-13-21(28)26-22(25-18)30-14-16-2-6-17(23)7-3-16/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeySZYRGNRDEAXBRO-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.11
Rot. Bonds9

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 136615742) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID136615742
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H22FN3O3S/c1-29-19-8-4-15(5-9-19)10-11-24-20(27)12-18-13-21(28)26-22(25-18)30-14-16-2-6-17(23)7-3-16/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeySZYRGNRDEAXBRO-UHFFFAOYSA-N
XLogP3.11
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
2-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)acetamide
CID 136617308
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616778
N-(2,6-dimethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615809
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
N-(4-bromophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615795

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 136615742) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(SCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is SZYRGNRDEAXBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-29-19-8-4-15(5-9-19)10-11-24-20(27)12-18-13-21(28)26-22(25-18)30-14-16-2-6-17(23)7-3-16/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 427.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 136615742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).