5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one

C21H27N3O4S — CID 135449564

IUPAC5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H27N3O4S/c1-3-4-8-16-19(26)22-21(29-14-18(25)23-10-12-28-13-11-23)24(20(16)27)17-9-6-5-7-15(17)2/h5-7,9,26H,3-4,8,10-14H2,1-2H3
InChIKeyBPUQWGHYHPHDPL-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.54
Rot. Bonds7

About 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one

5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one (PubChem CID 135449564) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
PubChem CID135449564
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
SMILESCCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H27N3O4S/c1-3-4-8-16-19(26)22-21(29-14-18(25)23-10-12-28-13-11-23)24(20(16)27)17-9-6-5-7-15(17)2/h5-7,9,26H,3-4,8,10-14H2,1-2H3
InChIKeyBPUQWGHYHPHDPL-UHFFFAOYSA-N
XLogP2.54
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one (CID 135449564) is 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one is CCCCc1c(O)nc(SCC(=O)N2CCOCC2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
The InChIKey is BPUQWGHYHPHDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-4-8-16-19(26)22-21(29-14-18(25)23-10-12-28-13-11-23)24(20(16)27)17-9-6-5-7-15(17)2/h5-7,9,26H,3-4,8,10-14H2,1-2H3.
What are the key properties of 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one?
5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one has a molecular weight of 417.53 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 135449564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).