2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H14N6OS — CID 47087219

IUPAC2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nccn1-c1ccccc1CNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C16H14N6OS/c1-11-17-8-9-21(11)13-5-3-2-4-12(13)10-19-15-20-22-14(23)6-7-18-16(22)24-15/h2-9H,10H2,1H3,(H,19,20)
InChIKeyOXDYCJMWRYHRRO-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.26
Rot. Bonds4

About 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47087219) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID47087219
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nccn1-c1ccccc1CNc1nn2c(=O)ccnc2s1
InChIInChI=1S/C16H14N6OS/c1-11-17-8-9-21(11)13-5-3-2-4-12(13)10-19-15-20-22-14(23)6-7-18-16(22)24-15/h2-9H,10H2,1H3,(H,19,20)
InChIKeyOXDYCJMWRYHRRO-UHFFFAOYSA-N
XLogP2.26
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 47087219) is 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nccn1-c1ccccc1CNc1nn2c(=O)ccnc2s1.
What is the InChIKey of 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OXDYCJMWRYHRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-11-17-8-9-21(11)13-5-3-2-4-12(13)10-19-15-20-22-14(23)6-7-18-16(22)24-15/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 338.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylimidazol-1-yl)phenyl]methylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47087219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).