2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

C20H25N3O4S — CID 1073978

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)N3CCCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C20H25N3O4S/c1-27-15-8-6-14(7-9-15)12-16-18(25)21-20(22-19(16)26)28-13-17(24)23-10-4-2-3-5-11-23/h6-9H,2-5,10-13H2,1H3,(H2,21,22,25,26)
InChIKeyFMDGXCLOOBSGDT-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.57
Rot. Bonds6

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 1073978) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID1073978
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)N3CCCCCC3)[nH]c2=O)cc1
InChIInChI=1S/C20H25N3O4S/c1-27-15-8-6-14(7-9-15)12-16-18(25)21-20(22-19(16)26)28-13-17(24)23-10-4-2-3-5-11-23/h6-9H,2-5,10-13H2,1H3,(H2,21,22,25,26)
InChIKeyFMDGXCLOOBSGDT-UHFFFAOYSA-N
XLogP2.57
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 1073978) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2c(O)nc(SCC(=O)N3CCCCCC3)[nH]c2=O)cc1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is FMDGXCLOOBSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-15-8-6-14(7-9-15)12-16-18(25)21-20(22-19(16)26)28-13-17(24)23-10-4-2-3-5-11-23/h6-9H,2-5,10-13H2,1H3,(H2,21,22,25,26).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 403.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 1073978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).