2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one

C18H21N5O4S — CID 166322594

IUPAC2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one
SMILESCCc1c(O)nc(SCc2nc(N(C)C)no2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C18H21N5O4S/c1-5-13-15(24)20-18(28-10-14-19-17(21-27-14)22(2)3)23(16(13)25)11-7-6-8-12(9-11)26-4/h6-9,24H,5,10H2,1-4H3
InChIKeyVCDBRSHCBXJWHD-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.25
Rot. Bonds7

About 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one

2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one (PubChem CID 166322594) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one
PubChem CID166322594
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one
SMILESCCc1c(O)nc(SCc2nc(N(C)C)no2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C18H21N5O4S/c1-5-13-15(24)20-18(28-10-14-19-17(21-27-14)22(2)3)23(16(13)25)11-7-6-8-12(9-11)26-4/h6-9,24H,5,10H2,1-4H3
InChIKeyVCDBRSHCBXJWHD-UHFFFAOYSA-N
XLogP2.25
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-[2-(diethylamino)ethylsulfanyl]-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135438874
3-(3-methoxyphenyl)-6-methyl-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 98485983
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867
2-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 3926131
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
N-ethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2373680
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethyl-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362533
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one?
The IUPAC name of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one (CID 166322594) is 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one?
The canonical SMILES for 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one is CCc1c(O)nc(SCc2nc(N(C)C)no2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one?
The InChIKey is VCDBRSHCBXJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-5-13-15(24)20-18(28-10-14-19-17(21-27-14)22(2)3)23(16(13)25)11-7-6-8-12(9-11)26-4/h6-9,24H,5,10H2,1-4H3.
What are the key properties of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one?
2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one has a molecular weight of 403.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-ethyl-6-hydroxy-3-(3-methoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 166322594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).