7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4OS — CID 20938994

IUPAC7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(C)Cc3ccccc3)nc2s1
InChIInChI=1S/C16H18N4OS/c1-3-14-18-20-15(21)9-13(17-16(20)22-14)11-19(2)10-12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3
InChIKeyZCBPKFVXLSFJDM-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.35
Rot. Bonds5

About 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20938994) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20938994
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(C)Cc3ccccc3)nc2s1
InChIInChI=1S/C16H18N4OS/c1-3-14-18-20-15(21)9-13(17-16(20)22-14)11-19(2)10-12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3
InChIKeyZCBPKFVXLSFJDM-UHFFFAOYSA-N
XLogP2.35
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-2-ethylsulfanyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3245315
7-[[Bis(prop-2-enyl)amino]methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4782338
2-butyl-7-((ethyl(phenyl)amino)methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16025391
US10065972, Example 157
CID 124153701
2-[[2-[(Dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166992
2-[3-[Benzyl(methyl)amino]propylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 168287229
2-Ethyl-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 620883
7-[(4-benzylpiperazin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2653896
N-benzyl-2-[methyl({7-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl})amino]acetamide
CID 6625460
2-Ethyl-7-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 16261373
7-{[benzyl(methyl)amino]methyl}-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17396976
7-[[Benzyl(methyl)amino]methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939055

Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20938994) is 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(C)Cc3ccccc3)nc2s1.
What is the InChIKey of 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZCBPKFVXLSFJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-3-14-18-20-15(21)9-13(17-16(20)22-14)11-19(2)10-12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 314.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl(methyl)amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20938994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).