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

C19H22N4O2S — CID 50803589

IUPAC2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1ccc(OC)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C19H22N4O2S/c1-3-22(11-13-4-8-16(25-2)9-5-13)12-15-10-17(24)23-19(20-15)26-18(21-23)14-6-7-14/h4-5,8-10,14H,3,6-7,11-12H2,1-2H3
InChIKeyGMMAFLJSUBQRQP-UHFFFAOYSA-N
MW370.48 g/mol
LogP3.06
Rot. Bonds7

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

2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50803589) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID50803589
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCN(Cc1ccc(OC)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1
InChIInChI=1S/C19H22N4O2S/c1-3-22(11-13-4-8-16(25-2)9-5-13)12-15-10-17(24)23-19(20-15)26-18(21-23)14-6-7-14/h4-5,8-10,14H,3,6-7,11-12H2,1-2H3
InChIKeyGMMAFLJSUBQRQP-UHFFFAOYSA-N
XLogP3.06
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 50803589) is 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCN(Cc1ccc(OC)cc1)Cc1cc(=O)n2nc(C3CC3)sc2n1.
What is the InChIKey of 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GMMAFLJSUBQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-22(11-13-4-8-16(25-2)9-5-13)12-15-10-17(24)23-19(20-15)26-18(21-23)14-6-7-14/h4-5,8-10,14H,3,6-7,11-12H2,1-2H3.
What are the key properties of 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 370.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[[ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50803589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).