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

C18H21N3O5S — CID 1161071

IUPAC4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)N3CCOCC3)[nH]c2=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-25-13-4-2-12(3-5-13)10-14-16(23)19-18(20-17(14)24)27-11-15(22)21-6-8-26-9-7-21/h2-5H,6-11H2,1H3,(H2,19,20,23,24)
InChIKeyHFUZQXAJEHUMMT-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.03
Rot. Bonds6

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

4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 1161071) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID1161071
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(O)nc(SCC(=O)N3CCOCC3)[nH]c2=O)cc1
InChIInChI=1S/C18H21N3O5S/c1-25-13-4-2-12(3-5-13)10-14-16(23)19-18(20-17(14)24)27-11-15(22)21-6-8-26-9-7-21/h2-5H,6-11H2,1H3,(H2,19,20,23,24)
InChIKeyHFUZQXAJEHUMMT-UHFFFAOYSA-N
XLogP1.03
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one (CID 1161071) is 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one is COc1ccc(Cc2c(O)nc(SCC(=O)N3CCOCC3)[nH]c2=O)cc1.
What is the InChIKey of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HFUZQXAJEHUMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-25-13-4-2-12(3-5-13)10-14-16(23)19-18(20-17(14)24)27-11-15(22)21-6-8-26-9-7-21/h2-5H,6-11H2,1H3,(H2,19,20,23,24).
What are the key properties of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 391.45 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 1161071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).