2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H24N4OS — CID 20939031

IUPAC2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CN(CC)c3cccc(C)c3)nc2s1
InChIInChI=1S/C19H24N4OS/c1-4-6-10-17-21-23-18(24)12-15(20-19(23)25-17)13-22(5-2)16-9-7-8-14(3)11-16/h7-9,11-12H,4-6,10,13H2,1-3H3
InChIKeyQFYUROBJOXZHAC-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.83
Rot. Bonds7

About 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20939031) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20939031
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CN(CC)c3cccc(C)c3)nc2s1
InChIInChI=1S/C19H24N4OS/c1-4-6-10-17-21-23-18(24)12-15(20-19(23)25-17)13-22(5-2)16-9-7-8-14(3)11-16/h7-9,11-12H,4-6,10,13H2,1-3H3
InChIKeyQFYUROBJOXZHAC-UHFFFAOYSA-N
XLogP3.83
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20939031) is 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCc1nn2c(=O)cc(CN(CC)c3cccc(C)c3)nc2s1.
What is the InChIKey of 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QFYUROBJOXZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-4-6-10-17-21-23-18(24)12-15(20-19(23)25-17)13-22(5-2)16-9-7-8-14(3)11-16/h7-9,11-12H,4-6,10,13H2,1-3H3.
What are the key properties of 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 356.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20939031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).