2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H27ClN4OS — CID 50803584

IUPAC2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CN(Cc3ccc(Cl)cc3)CC(C)C)nc2s1
InChIInChI=1S/C21H27ClN4OS/c1-4-5-6-19-24-26-20(27)11-18(23-21(26)28-19)14-25(12-15(2)3)13-16-7-9-17(22)10-8-16/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeyPZPYMUFJYXFARQ-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.81
Rot. Bonds9

About 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803584) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803584
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCc1nn2c(=O)cc(CN(Cc3ccc(Cl)cc3)CC(C)C)nc2s1
InChIInChI=1S/C21H27ClN4OS/c1-4-5-6-19-24-26-20(27)11-18(23-21(26)28-19)14-25(12-15(2)3)13-16-7-9-17(22)10-8-16/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeyPZPYMUFJYXFARQ-UHFFFAOYSA-N
XLogP4.81
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803711
2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803467
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803719
7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803613
2-ethyl-7-[[2-methoxyethyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803625
2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939031
7-[[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8693471
7-[[butyl(2-hydroxyethyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 60689131
7-[[(4-chlorophenyl)methyl-propylamino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50802654
7-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803708
2-[[(4-chlorophenyl)methyl-ethylamino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 50787833
7-[[(4-methylphenyl)methyl-propylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803650

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803584) is 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCc1nn2c(=O)cc(CN(Cc3ccc(Cl)cc3)CC(C)C)nc2s1.
What is the InChIKey of 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is PZPYMUFJYXFARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c1-4-5-6-19-24-26-20(27)11-18(23-21(26)28-19)14-25(12-15(2)3)13-16-7-9-17(22)10-8-16/h7-11,15H,4-6,12-14H2,1-3H3.
What are the key properties of 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 418.99 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[[(4-chlorophenyl)methyl-(2-methylpropyl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).