2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H13BrN4OS — CID 133293811

IUPAC2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NCCCc3cccc(Br)c3)nn12
InChIInChI=1S/C14H13BrN4OS/c15-11-5-1-3-10(9-11)4-2-7-16-13-18-19-12(20)6-8-17-14(19)21-13/h1,3,5-6,8-9H,2,4,7H2,(H,16,18)
InChIKeyLTBQZXXNOQTXSF-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.96
Rot. Bonds5

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

2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133293811) has the molecular formula C14H13BrN4OS and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133293811
Molecular FormulaC14H13BrN4OS
Molecular Weight365.26 g/mol
Exact Mass364.00
IUPAC Name2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1ccnc2sc(NCCCc3cccc(Br)c3)nn12
InChIInChI=1S/C14H13BrN4OS/c15-11-5-1-3-10(9-11)4-2-7-16-13-18-19-12(20)6-8-17-14(19)21-13/h1,3,5-6,8-9H,2,4,7H2,(H,16,18)
InChIKeyLTBQZXXNOQTXSF-UHFFFAOYSA-N
XLogP2.96
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-phenylmethoxyphenyl)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133415563
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-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133287002
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311802
1-[4-(3-bromophenyl)butyl]pyrrolidine-2,5-dione
CID 53342176
N-[2-(3-bromophenyl)ethyl]hydroxylamine
CID 105469369
2-[[(2S)-2-(2,3-dihydroindol-1-yl)propyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 95264326
2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268367
1-[2-(3-bromophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108901668
2-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)anilino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133316471
2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899325

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133293811) is 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(NCCCc3cccc(Br)c3)nn12.
What is the InChIKey of 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LTBQZXXNOQTXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4OS/c15-11-5-1-3-10(9-11)4-2-7-16-13-18-19-12(20)6-8-17-14(19)21-13/h1,3,5-6,8-9H,2,4,7H2,(H,16,18).
What are the key properties of 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 365.26 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)propylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133293811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).