1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone

C21H22N4O2 — CID 112905191

IUPAC1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)27-19-10-8-17(9-11-19)23-20-12-13-22-21(25-20)24-18-6-4-16(5-7-18)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyHROQHHWACDQYMS-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.95
Rot. Bonds7

About 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112905191) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112905191
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(Nc3ccc(OC(C)C)cc3)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)27-19-10-8-17(9-11-19)23-20-12-13-22-21(25-20)24-18-6-4-16(5-7-18)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyHROQHHWACDQYMS-UHFFFAOYSA-N
XLogP4.95
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

2-N,4-N-bis(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905183
N-(4-acetylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109317994
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761
N-propan-2-yl-2-(4-propan-2-yloxyanilino)pyrimidine-4-carboxamide
CID 109295454
2-N-(2,6-dichlorophenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905213

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112905191) is 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nccc(Nc3ccc(OC(C)C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is HROQHHWACDQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)27-19-10-8-17(9-11-19)23-20-12-13-22-21(25-20)24-18-6-4-16(5-7-18)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112905191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).