4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine

C26H33N5 — CID 59341063

IUPAC4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine
SMILESCc1ccc(CCNc2nccc(-c3cccc(CN4CC(C)NC(C)C4)c3)n2)cc1
InChIInChI=1S/C26H33N5/c1-19-7-9-22(10-8-19)11-13-27-26-28-14-12-25(30-26)24-6-4-5-23(15-24)18-31-16-20(2)29-21(3)17-31/h4-10,12,14-15,20-21,29H,11,13,16-18H2,1-3H3,(H,27,28,30)
InChIKeyGFUVJLBTTMDUCJ-UHFFFAOYSA-N
MW415.59 g/mol
LogP4.29
Rot. Bonds7

About 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine

4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine (PubChem CID 59341063) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine
PubChem CID59341063
Molecular FormulaC26H33N5
Molecular Weight415.59 g/mol
Exact Mass415.27
IUPAC Name4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine
SMILESCc1ccc(CCNc2nccc(-c3cccc(CN4CC(C)NC(C)C4)c3)n2)cc1
InChIInChI=1S/C26H33N5/c1-19-7-9-22(10-8-19)11-13-27-26-28-14-12-25(30-26)24-6-4-5-23(15-24)18-31-16-20(2)29-21(3)17-31/h4-10,12,14-15,20-21,29H,11,13,16-18H2,1-3H3,(H,27,28,30)
InChIKeyGFUVJLBTTMDUCJ-UHFFFAOYSA-N
XLogP4.29
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[4-[3-[(2,3-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603468
N'-[1-[3-[2-[2-(4-methylphenyl)ethylamino]pyrimidin-4-yl]phenyl]ethyl]propane-1,3-diamine
CID 70882348
2-methoxy-5-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603376
2-chloro-4-[2-[[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603584
4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603654
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[[(3S,4R)-3-methylpiperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-amine
CID 58603650
4-[2-[[4-[3-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603652
N-[[3-[2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603675
N-[2-(3-fluorophenyl)ethyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-amine
CID 58603492
(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium
CID 143078397
N-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58603587

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine (CID 59341063) is 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine is Cc1ccc(CCNc2nccc(-c3cccc(CN4CC(C)NC(C)C4)c3)n2)cc1.
What is the InChIKey of 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine?
The InChIKey is GFUVJLBTTMDUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5/c1-19-7-9-22(10-8-19)11-13-27-26-28-14-12-25(30-26)24-6-4-5-23(15-24)18-31-16-20(2)29-21(3)17-31/h4-10,12,14-15,20-21,29H,11,13,16-18H2,1-3H3,(H,27,28,30).
What are the key properties of 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine?
4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine has a molecular weight of 415.59 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-N-[2-(4-methylphenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 59341063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).