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

C17H22N4OS — CID 9249471

IUPAC2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CNC34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C17H22N4OS/c1-10-2-15(22)21-16(19-10)23-14(20-21)9-18-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13,18H,3-9H2,1H3
InChIKeySHLNFLKBALZDOG-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.52
Rot. Bonds3

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

2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 9249471) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID9249471
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(CNC34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C17H22N4OS/c1-10-2-15(22)21-16(19-10)23-14(20-21)9-18-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13,18H,3-9H2,1H3
InChIKeySHLNFLKBALZDOG-UHFFFAOYSA-N
XLogP2.52
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 9249471) is 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(CNC34CC5CC(CC(C5)C3)C4)sc2n1.
What is the InChIKey of 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is SHLNFLKBALZDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-10-2-15(22)21-16(19-10)23-14(20-21)9-18-17-6-11-3-12(7-17)5-13(4-11)8-17/h2,11-13,18H,3-9H2,1H3.
What are the key properties of 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 330.46 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-adamantylamino)methyl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 9249471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).