2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H18N4O2S — CID 133415563

IUPAC2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NCCc3cccc(OCc4ccccc4)c3)nn12
InChIInChI=1S/C20H18N4O2S/c25-18-10-12-22-20-24(18)23-19(27-20)21-11-9-15-7-4-8-17(13-15)26-14-16-5-2-1-3-6-16/h1-8,10,12-13H,9,11,14H2,(H,21,23)
InChIKeyQTWWFVYXXMZUCZ-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.38
Rot. Bonds7

About 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133415563) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133415563
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NCCc3cccc(OCc4ccccc4)c3)nn12
InChIInChI=1S/C20H18N4O2S/c25-18-10-12-22-20-24(18)23-19(27-20)21-11-9-15-7-4-8-17(13-15)26-14-16-5-2-1-3-6-16/h1-8,10,12-13H,9,11,14H2,(H,21,23)
InChIKeyQTWWFVYXXMZUCZ-UHFFFAOYSA-N
XLogP3.38
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293811
2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276298
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415084
2-(2-tert-butylsulfanylethylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133275856
2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133287002
N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
CID 11823080
2-[(3-methoxyphenyl)methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166926
2-(3-phenylmethoxyphenyl)ethanamine;N-[2-(3-phenylmethoxyphenyl)ethyl]propanamide
CID 159272620
2-[[2-(dimethylamino)quinolin-4-yl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133327875
2-(benzylamino)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147077
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
1-phenylmethoxy-3-propylbenzene
CID 58977798

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133415563) is 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(NCCc3cccc(OCc4ccccc4)c3)nn12.
What is the InChIKey of 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QTWWFVYXXMZUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c25-18-10-12-22-20-24(18)23-19(27-20)21-11-9-15-7-4-8-17(13-15)26-14-16-5-2-1-3-6-16/h1-8,10,12-13H,9,11,14H2,(H,21,23).
What are the key properties of 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 378.46 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133415563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).