2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H24N4OS — CID 50803617

IUPAC2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C20H24N4OS/c1-3-10-23(12-15-6-4-14(2)5-7-15)13-17-11-18(25)24-20(21-17)26-19(22-24)16-8-9-16/h4-7,11,16H,3,8-10,12-13H2,1-2H3
InChIKeyGMAWXRMOHVAQDJ-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.75
Rot. Bonds7

About 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803617) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803617
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C20H24N4OS/c1-3-10-23(12-15-6-4-14(2)5-7-15)13-17-11-18(25)24-20(21-17)26-19(22-24)16-8-9-16/h4-7,11,16H,3,8-10,12-13H2,1-2H3
InChIKeyGMAWXRMOHVAQDJ-UHFFFAOYSA-N
XLogP3.75
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803617) is 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCN(Cc1ccc(C)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GMAWXRMOHVAQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-3-10-23(12-15-6-4-14(2)5-7-15)13-17-11-18(25)24-20(21-17)26-19(22-24)16-8-9-16/h4-7,11,16H,3,8-10,12-13H2,1-2H3.
What are the key properties of 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 368.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[[(4-methylphenyl)methyl-propylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).