1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone

C21H22N4O — CID 112916574

IUPAC1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(C)nc(NCc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-14-4-6-17(7-5-14)13-22-21-23-15(2)12-20(25-21)24-19-10-8-18(9-11-19)16(3)26/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyFWLRECUIEXPSGP-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.65
Rot. Bonds6

About 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112916574) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112916574
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(C)nc(NCc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H22N4O/c1-14-4-6-17(7-5-14)13-22-21-23-15(2)12-20(25-21)24-19-10-8-18(9-11-19)16(3)26/h4-12H,13H2,1-3H3,(H2,22,23,24,25)
InChIKeyFWLRECUIEXPSGP-UHFFFAOYSA-N
XLogP4.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112908794
4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
1-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112921437
1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112928284
N-[4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112917711
4-N-(3,4-difluorophenyl)-6-methyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916608
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766735
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112916574) is 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(C)nc(NCc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is FWLRECUIEXPSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-4-6-17(7-5-14)13-22-21-23-15(2)12-20(25-21)24-19-10-8-18(9-11-19)16(3)26/h4-12H,13H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112916574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).