3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one

C16H21N3OS — CID 75434116

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one
SMILESCC(C)(C)c1nc(Cn2cnc(C3CCC3)cc2=O)cs1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)15-18-12(9-21-15)8-19-10-17-13(7-14(19)20)11-5-4-6-11/h7,9-11H,4-6,8H2,1-3H3
InChIKeyKNLCIIAGVWHKBA-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.31
Rot. Bonds3

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one (PubChem CID 75434116) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one
PubChem CID75434116
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one
SMILESCC(C)(C)c1nc(Cn2cnc(C3CCC3)cc2=O)cs1
InChIInChI=1S/C16H21N3OS/c1-16(2,3)15-18-12(9-21-15)8-19-10-17-13(7-14(19)20)11-5-4-6-11/h7,9-11H,4-6,8H2,1-3H3
InChIKeyKNLCIIAGVWHKBA-UHFFFAOYSA-N
XLogP3.31
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one (CID 75434116) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one is CC(C)(C)c1nc(Cn2cnc(C3CCC3)cc2=O)cs1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one?
The InChIKey is KNLCIIAGVWHKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,3)15-18-12(9-21-15)8-19-10-17-13(7-14(19)20)11-5-4-6-11/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one has a molecular weight of 303.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-cyclobutylpyrimidin-4-one is sourced from PubChem (CID 75434116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).