2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H20N4OS — CID 95636435

IUPAC2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)C[C@@H](Nc1nn2c(=O)ccnc2s1)c1ccccc1
InChIInChI=1S/C17H20N4OS/c1-17(2,3)11-13(12-7-5-4-6-8-12)19-15-20-21-14(22)9-10-18-16(21)23-15/h4-10,13H,11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyAXXUZPPVAMACOK-CYBMUJFWSA-N
MW328.44 g/mol
LogP3.74
Rot. Bonds4

About 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 95636435) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID95636435
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC(C)(C)C[C@@H](Nc1nn2c(=O)ccnc2s1)c1ccccc1
InChIInChI=1S/C17H20N4OS/c1-17(2,3)11-13(12-7-5-4-6-8-12)19-15-20-21-14(22)9-10-18-16(21)23-15/h4-10,13H,11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyAXXUZPPVAMACOK-CYBMUJFWSA-N
XLogP3.74
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 95636435) is 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC(C)(C)C[C@@H](Nc1nn2c(=O)ccnc2s1)c1ccccc1.
What is the InChIKey of 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AXXUZPPVAMACOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-17(2,3)11-13(12-7-5-4-6-8-12)19-15-20-21-14(22)9-10-18-16(21)23-15/h4-10,13H,11H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 328.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-3,3-dimethyl-1-phenylbutyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 95636435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).