2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H23N5OS — CID 133383896

IUPAC2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N(CC)Cc3ccc(N(C)C)cc3)sc2n1
InChIInChI=1S/C18H23N5OS/c1-5-14-11-16(24)23-17(19-14)25-18(20-23)22(6-2)12-13-7-9-15(10-8-13)21(3)4/h7-11H,5-6,12H2,1-4H3
InChIKeyWVRXGLWKDXPCEM-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.81
Rot. Bonds6

About 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133383896) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133383896
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(N(CC)Cc3ccc(N(C)C)cc3)sc2n1
InChIInChI=1S/C18H23N5OS/c1-5-14-11-16(24)23-17(19-14)25-18(20-23)22(6-2)12-13-7-9-15(10-8-13)21(3)4/h7-11H,5-6,12H2,1-4H3
InChIKeyWVRXGLWKDXPCEM-UHFFFAOYSA-N
XLogP2.81
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133313163
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431128
7-ethyl-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356834
2-ethyl-7-[[(4-propan-2-ylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803467
2-[methyl(2-methylpropyl)amino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276782
7-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803683
2-[1-(4-fluorophenyl)ethyl-methylamino]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133350656
7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803719
N,N-diethyl-4-[[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 87013225
2-cyclohexyl-7-[[(4-fluorophenyl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803651
7-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803613
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-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133383896) is 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(N(CC)Cc3ccc(N(C)C)cc3)sc2n1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WVRXGLWKDXPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-5-14-11-16(24)23-17(19-14)25-18(20-23)22(6-2)12-13-7-9-15(10-8-13)21(3)4/h7-11H,5-6,12H2,1-4H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 357.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133383896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).