2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H18N4OS — CID 133349957

IUPAC2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Nc1nn2c(=O)ccnc2s1)C(C)(C)c1ccccc1
InChIInChI=1S/C16H18N4OS/c1-11(16(2,3)12-7-5-4-6-8-12)18-14-19-20-13(21)9-10-17-15(20)22-14/h4-11H,1-3H3,(H,18,19)
InChIKeyZAKLMFQXOBKCLT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.93
Rot. Bonds4

About 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133349957) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133349957
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(Nc1nn2c(=O)ccnc2s1)C(C)(C)c1ccccc1
InChIInChI=1S/C16H18N4OS/c1-11(16(2,3)12-7-5-4-6-8-12)18-14-19-20-13(21)9-10-17-15(20)22-14/h4-11H,1-3H3,(H,18,19)
InChIKeyZAKLMFQXOBKCLT-UHFFFAOYSA-N
XLogP2.93
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133349957) is 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(Nc1nn2c(=O)ccnc2s1)C(C)(C)c1ccccc1.
What is the InChIKey of 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZAKLMFQXOBKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-11(16(2,3)12-7-5-4-6-8-12)18-14-19-20-13(21)9-10-17-15(20)22-14/h4-11H,1-3H3,(H,18,19).
What are the key properties of 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 314.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-3-phenylbutan-2-yl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133349957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).