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

C22H22FN3O3S — CID 135952760

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)cc1
InChIInChI=1S/C22H22FN3O3S/c1-29-18-8-6-15(7-9-18)10-11-24-20(27)12-17-13-21(28)26-22(25-17)30-14-16-4-2-3-5-19(16)23/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyOPPUVQXRYJCTLN-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.11
Rot. Bonds9

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

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 135952760) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID135952760
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)cc1
InChIInChI=1S/C22H22FN3O3S/c1-29-18-8-6-15(7-9-18)10-11-24-20(27)12-17-13-21(28)26-22(25-17)30-14-16-4-2-3-5-19(16)23/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyOPPUVQXRYJCTLN-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 135952760) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3F)n2)cc1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is OPPUVQXRYJCTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-29-18-8-6-15(7-9-18)10-11-24-20(27)12-17-13-21(28)26-22(25-17)30-14-16-4-2-3-5-19(16)23/h2-9,13H,10-12,14H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[2-[(2-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-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 135952760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).