1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone

C17H22N4O — CID 112924692

IUPAC1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(NC(C)(C)C)n2)c1
InChIInChI=1S/C17H22N4O/c1-11-9-15(21-17(3,4)5)20-16(18-11)19-14-8-6-7-13(10-14)12(2)22/h6-10H,1-5H3,(H2,18,19,20,21)
InChIKeyGTWRFTBKLDOSBL-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.94
Rot. Bonds4

About 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112924692) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112924692
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nc(C)cc(NC(C)(C)C)n2)c1
InChIInChI=1S/C17H22N4O/c1-11-9-15(21-17(3,4)5)20-16(18-11)19-14-8-6-7-13(10-14)12(2)22/h6-10H,1-5H3,(H2,18,19,20,21)
InChIKeyGTWRFTBKLDOSBL-UHFFFAOYSA-N
XLogP3.94
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
1-[3-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112931419
1-[3-[[4-(cyclohexylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112910457
1-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931251
1-[3-[[4-(furan-2-ylmethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112915231
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
1-[3-[[4-(5-chloro-2-methylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112929961
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (CID 112924692) is 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nc(C)cc(NC(C)(C)C)n2)c1.
What is the InChIKey of 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is GTWRFTBKLDOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-11-9-15(21-17(3,4)5)20-16(18-11)19-14-8-6-7-13(10-14)12(2)22/h6-10H,1-5H3,(H2,18,19,20,21).
What are the key properties of 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 298.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112924692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).