N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H18FN3O4S — CID 1073986

IUPACN-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1
InChIInChI=1S/C20H18FN3O4S/c1-28-15-7-5-12(6-8-15)9-16-18(26)23-20(24-19(16)27)29-11-17(25)22-14-4-2-3-13(21)10-14/h2-8,10H,9,11H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyXXYHZQVFPMRARF-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.94
Rot. Bonds7

About N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1073986) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID1073986
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameN-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1
InChIInChI=1S/C20H18FN3O4S/c1-28-15-7-5-12(6-8-15)9-16-18(26)23-20(24-19(16)27)29-11-17(25)22-14-4-2-3-13(21)10-14/h2-8,10H,9,11H2,1H3,(H,22,25)(H2,23,24,26,27)
InChIKeyXXYHZQVFPMRARF-UHFFFAOYSA-N
XLogP2.94
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 1073986) is N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is COc1ccc(Cc2c(O)nc(SCC(=O)Nc3cccc(F)c3)[nH]c2=O)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XXYHZQVFPMRARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-28-15-7-5-12(6-8-15)9-16-18(26)23-20(24-19(16)27)29-11-17(25)22-14-4-2-3-13(21)10-14/h2-8,10H,9,11H2,1H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 415.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1073986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).