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

C16H18N4OS — CID 47060072

IUPAC2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C)c(N(C)Cc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C16H18N4OS/c1-10-5-6-11(2)14(7-10)19(4)9-13-8-15(21)20-16(17-13)22-12(3)18-20/h5-8H,9H2,1-4H3
InChIKeyXAPIIXYQFZYHSU-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.71
Rot. Bonds3

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

2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47060072) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47060072
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C)c(N(C)Cc2cc(=O)n3nc(C)sc3n2)c1
InChIInChI=1S/C16H18N4OS/c1-10-5-6-11(2)14(7-10)19(4)9-13-8-15(21)20-16(17-13)22-12(3)18-20/h5-8H,9H2,1-4H3
InChIKeyXAPIIXYQFZYHSU-UHFFFAOYSA-N
XLogP2.71
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47060072) is 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(C)c(N(C)Cc2cc(=O)n3nc(C)sc3n2)c1.
What is the InChIKey of 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XAPIIXYQFZYHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-5-6-11(2)14(7-10)19(4)9-13-8-15(21)20-16(17-13)22-12(3)18-20/h5-8H,9H2,1-4H3.
What are the key properties of 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 314.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(N,2,5-trimethylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47060072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).