2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H20N4O2S — CID 133363343

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CC(C)(C)Oc4ccccc43)sc2n1
InChIInChI=1S/C18H20N4O2S/c1-4-11-9-15(23)22-17(19-11)25-16(21-22)20-13-10-18(2,3)24-14-8-6-5-7-12(13)14/h5-9,13H,4,10H2,1-3H3,(H,20,21)
InChIKeyHHCLPEIUYIJTRX-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.43
Rot. Bonds3

About 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133363343) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133363343
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC3CC(C)(C)Oc4ccccc43)sc2n1
InChIInChI=1S/C18H20N4O2S/c1-4-11-9-15(23)22-17(19-11)25-16(21-22)20-13-10-18(2,3)24-14-8-6-5-7-12(13)14/h5-9,13H,4,10H2,1-3H3,(H,20,21)
InChIKeyHHCLPEIUYIJTRX-UHFFFAOYSA-N
XLogP3.43
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133363343) is 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC3CC(C)(C)Oc4ccccc43)sc2n1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HHCLPEIUYIJTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-4-11-9-15(23)22-17(19-11)25-16(21-22)20-13-10-18(2,3)24-14-8-6-5-7-12(13)14/h5-9,13H,4,10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 356.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133363343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).