6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one

C21H29N3O3S — CID 135438914

IUPAC6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one
SMILESCC(C)CCc1c(O)nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H29N3O3S/c1-16(2)8-9-18-19(25)22-21(28-15-12-23-10-13-27-14-11-23)24(20(18)26)17-6-4-3-5-7-17/h3-7,16,25H,8-15H2,1-2H3
InChIKeyKBKLFGZNVSBONJ-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.95
Rot. Bonds8

About 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one

6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one (PubChem CID 135438914) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one
PubChem CID135438914
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one
SMILESCC(C)CCc1c(O)nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H29N3O3S/c1-16(2)8-9-18-19(25)22-21(28-15-12-23-10-13-27-14-11-23)24(20(18)26)17-6-4-3-5-7-17/h3-7,16,25H,8-15H2,1-2H3
InChIKeyKBKLFGZNVSBONJ-UHFFFAOYSA-N
XLogP2.95
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-hydroxy-2-(2-morpholin-4-ylethylsulfanyl)-5-pentyl-3-phenylpyrimidin-4-one;hydrochloride
CID 137104146
5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1170083
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one;hydrochloride
CID 52997902
3-phenyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1391462
3-(4-hydroxyphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 70865183
4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid
CID 101077252
diethyl-[2-(4-hydroxy-6-oxo-5-pentyl-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium
CID 135542303
2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135458838
2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
diethyl-[2-(5-heptyl-4-hydroxy-6-oxo-1-phenylpyrimidin-2-yl)sulfanylethyl]azanium chloride
CID 135959632
4-hydroxy-5-(2-methylpropyl)-2-(2-morpholin-4-ylethylsulfanyl)-1H-pyrimidin-6-one chloride
CID 53314666
5-butyl-6-hydroxy-3-(2-methylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimidin-4-one
CID 135449564

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one (CID 135438914) is 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one is CC(C)CCc1c(O)nc(SCCN2CCOCC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one?
The InChIKey is KBKLFGZNVSBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16(2)8-9-18-19(25)22-21(28-15-12-23-10-13-27-14-11-23)24(20(18)26)17-6-4-3-5-7-17/h3-7,16,25H,8-15H2,1-2H3.
What are the key properties of 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one?
6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one has a molecular weight of 403.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(3-methylbutyl)-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylpyrimidin-4-one is sourced from PubChem (CID 135438914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).