2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C13H20N4OS — CID 133311802

IUPAC2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(CCC(C)(C)C)Nc1nn2c(=O)ccnc2s1
InChIInChI=1S/C13H20N4OS/c1-9(5-7-13(2,3)4)15-11-16-17-10(18)6-8-14-12(17)19-11/h6,8-9H,5,7H2,1-4H3,(H,15,16)
InChIKeyAUWZVHGCJGAOMT-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.78
Rot. Bonds4

About 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133311802) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133311802
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(CCC(C)(C)C)Nc1nn2c(=O)ccnc2s1
InChIInChI=1S/C13H20N4OS/c1-9(5-7-13(2,3)4)15-11-16-17-10(18)6-8-14-12(17)19-11/h6,8-9H,5,7H2,1-4H3,(H,15,16)
InChIKeyAUWZVHGCJGAOMT-UHFFFAOYSA-N
XLogP2.78
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133311802) is 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(CCC(C)(C)C)Nc1nn2c(=O)ccnc2s1.
What is the InChIKey of 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AUWZVHGCJGAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9(5-7-13(2,3)4)15-11-16-17-10(18)6-8-14-12(17)19-11/h6,8-9H,5,7H2,1-4H3,(H,15,16).
What are the key properties of 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 280.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133311802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).