2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H28N4OS — CID 50803467

IUPAC2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(C(C)C)cc1)Cc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C21H28N4OS/c1-5-11-24(13-16-7-9-17(10-8-16)15(3)4)14-18-12-20(26)25-21(22-18)27-19(6-2)23-25/h7-10,12,15H,5-6,11,13-14H2,1-4H3
InChIKeyFNBIITGKAUERHJ-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.25
Rot. Bonds8

About 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803467) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803467
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(C(C)C)cc1)Cc1cc(=O)n2nc(CC)sc2n1
InChIInChI=1S/C21H28N4OS/c1-5-11-24(13-16-7-9-17(10-8-16)15(3)4)14-18-12-20(26)25-21(22-18)27-19(6-2)23-25/h7-10,12,15H,5-6,11,13-14H2,1-4H3
InChIKeyFNBIITGKAUERHJ-UHFFFAOYSA-N
XLogP4.25
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803467) is 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCN(Cc1ccc(C(C)C)cc1)Cc1cc(=O)n2nc(CC)sc2n1.
What is the InChIKey of 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FNBIITGKAUERHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-5-11-24(13-16-7-9-17(10-8-16)15(3)4)14-18-12-20(26)25-21(22-18)27-19(6-2)23-25/h7-10,12,15H,5-6,11,13-14H2,1-4H3.
What are the key properties of 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 384.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).