7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4O2S — CID 94821308

IUPAC7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN(C[C@@H](C)O)c3ccccc3)nc2s1
InChIInChI=1S/C16H18N4O2S/c1-11(21)9-19(14-6-4-3-5-7-14)10-13-8-15(22)20-16(17-13)23-12(2)18-20/h3-8,11,21H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyZBXZQWHALJXFBN-LLVKDONJSA-N
MW330.41 g/mol
LogP1.85
Rot. Bonds5

About 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 94821308) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID94821308
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn2c(=O)cc(CN(C[C@@H](C)O)c3ccccc3)nc2s1
InChIInChI=1S/C16H18N4O2S/c1-11(21)9-19(14-6-4-3-5-7-14)10-13-8-15(22)20-16(17-13)23-12(2)18-20/h3-8,11,21H,9-10H2,1-2H3/t11-/m1/s1
InChIKeyZBXZQWHALJXFBN-LLVKDONJSA-N
XLogP1.85
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 94821308) is 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CN(C[C@@H](C)O)c3ccccc3)nc2s1.
What is the InChIKey of 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZBXZQWHALJXFBN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-11(21)9-19(14-6-4-3-5-7-14)10-13-8-15(22)20-16(17-13)23-12(2)18-20/h3-8,11,21H,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 330.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(N-[(2R)-2-hydroxypropyl]anilino)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 94821308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).