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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503
1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 52890591
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 2647989
1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 60625119
1-(4-tert-butylphenyl)-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6490166
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetamide
CID 864753
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1254138

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).