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

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

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Related Compounds

N-tert-butyl-2-[5-butyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135512330
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
5-ethyl-6-hydroxy-3-(2-methylphenyl)-2-phenacylsulfanylpyrimidin-4-one
CID 135459335
6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride
CID 137104146
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
2-[5-benzyl-4-hydroxy-1-(2-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 135427411
5-heptyl-4-hydroxy-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one
CID 3508356
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
6-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1123745

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).