2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C17H20N2O2S — CID 87485142

IUPAC2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(C(S)C2Cn3ccc(=O)nc3O2)cc1
InChIInChI=1S/C17H20N2O2S/c1-17(2,3)12-6-4-11(5-7-12)15(22)13-10-19-9-8-14(20)18-16(19)21-13/h4-9,13,15,22H,10H2,1-3H3
InChIKeyNJIDNCCEYVBSSE-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.97
Rot. Bonds2

About 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 87485142) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID87485142
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(C(S)C2Cn3ccc(=O)nc3O2)cc1
InChIInChI=1S/C17H20N2O2S/c1-17(2,3)12-6-4-11(5-7-12)15(22)13-10-19-9-8-14(20)18-16(19)21-13/h4-9,13,15,22H,10H2,1-3H3
InChIKeyNJIDNCCEYVBSSE-UHFFFAOYSA-N
XLogP2.97
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 87485142) is 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is CC(C)(C)c1ccc(C(S)C2Cn3ccc(=O)nc3O2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is NJIDNCCEYVBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2,3)12-6-4-11(5-7-12)15(22)13-10-19-9-8-14(20)18-16(19)21-13/h4-9,13,15,22H,10H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 316.43 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)-sulfanylmethyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 87485142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).