1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

C16H20N4OS — CID 40622916

IUPAC1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C16H20N4OS/c1-16(2,3)11-6-4-10(5-7-11)12(21)9-22-15-19-13(17)8-14(18)20-15/h4-8H,9H2,1-3H3,(H4,17,18,19,20)
InChIKeyAHJXWBZDFZTVQF-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (PubChem CID 40622916) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
PubChem CID40622916
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C16H20N4OS/c1-16(2,3)11-6-4-10(5-7-11)12(21)9-22-15-19-13(17)8-14(18)20-15/h4-8H,9H2,1-3H3,(H4,17,18,19,20)
InChIKeyAHJXWBZDFZTVQF-UHFFFAOYSA-N
XLogP2.91
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (CID 40622916) is 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is CC(C)(C)c1ccc(C(=O)CSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The InChIKey is AHJXWBZDFZTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-16(2,3)11-6-4-10(5-7-11)12(21)9-22-15-19-13(17)8-14(18)20-15/h4-8H,9H2,1-3H3,(H4,17,18,19,20).
What are the key properties of 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 40622916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).