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

C21H28N4OS — CID 50803711

IUPAC7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(CN(Cc3ccc(C)cc3)CC(C)C)nc2s1
InChIInChI=1S/C21H28N4OS/c1-5-6-19-23-25-20(26)11-18(22-21(25)27-19)14-24(12-15(2)3)13-17-9-7-16(4)8-10-17/h7-11,15H,5-6,12-14H2,1-4H3
InChIKeyHCAZCFFEYAYXDT-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.07
Rot. Bonds8

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

7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803711) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803711
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1nn2c(=O)cc(CN(Cc3ccc(C)cc3)CC(C)C)nc2s1
InChIInChI=1S/C21H28N4OS/c1-5-6-19-23-25-20(26)11-18(22-21(25)27-19)14-24(12-15(2)3)13-17-9-7-16(4)8-10-17/h7-11,15H,5-6,12-14H2,1-4H3
InChIKeyHCAZCFFEYAYXDT-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803711) is 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1nn2c(=O)cc(CN(Cc3ccc(C)cc3)CC(C)C)nc2s1.
What is the InChIKey of 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HCAZCFFEYAYXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-5-6-19-23-25-20(26)11-18(22-21(25)27-19)14-24(12-15(2)3)13-17-9-7-16(4)8-10-17/h7-11,15H,5-6,12-14H2,1-4H3.
What are the key properties of 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 384.55 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(4-methylphenyl)methyl-(2-methylpropyl)amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).