2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H22N4OS — CID 87013187

IUPAC2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCC(CC)c3ccccc3)sc2n1
InChIInChI=1S/C18H22N4OS/c1-3-8-15-11-16(23)22-18(20-15)24-17(21-22)19-12-13(4-2)14-9-6-5-7-10-14/h5-7,9-11,13H,3-4,8,12H2,1-2H3,(H,19,21)
InChIKeyWXMLGZPXFNCBGI-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.71
Rot. Bonds7

About 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 87013187) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID87013187
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(NCC(CC)c3ccccc3)sc2n1
InChIInChI=1S/C18H22N4OS/c1-3-8-15-11-16(23)22-18(20-15)24-17(21-22)19-12-13(4-2)14-9-6-5-7-10-14/h5-7,9-11,13H,3-4,8,12H2,1-2H3,(H,19,21)
InChIKeyWXMLGZPXFNCBGI-UHFFFAOYSA-N
XLogP3.71
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-hydroxy-3-phenylbutyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133495802
7-ethyl-2-(2-phenylsulfanylpropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133324724
(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
CID 120964625
2-(5,5-dimethylhexan-2-ylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311775
2-(dicyclopropylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133333789
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133444995
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293356
4-bromo-N-[2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]ethyl]benzamide
CID 133270188
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133345542
7-methyl-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147134
2-[2-(cyclohepten-1-yl)ethylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133477046
2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133387008

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 87013187) is 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(NCC(CC)c3ccccc3)sc2n1.
What is the InChIKey of 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WXMLGZPXFNCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-3-8-15-11-16(23)22-18(20-15)24-17(21-22)19-12-13(4-2)14-9-6-5-7-10-14/h5-7,9-11,13H,3-4,8,12H2,1-2H3,(H,19,21).
What are the key properties of 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 342.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylbutylamino)-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 87013187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).