5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine

C26H31N7 — CID 143453226

IUPAC5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCNCCCCNc1ccc(Nc2ncc(C)c(Nc3cccc(-n4cccc4)c3)n2)cc1
InChIInChI=1S/C26H31N7/c1-20-19-29-26(31-22-12-10-21(11-13-22)28-15-4-3-14-27-2)32-25(20)30-23-8-7-9-24(18-23)33-16-5-6-17-33/h5-13,16-19,27-28H,3-4,14-15H2,1-2H3,(H2,29,30,31,32)
InChIKeyPWIUNHNQQZQNNG-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.47
Rot. Bonds11

About 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 143453226) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID143453226
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCNCCCCNc1ccc(Nc2ncc(C)c(Nc3cccc(-n4cccc4)c3)n2)cc1
InChIInChI=1S/C26H31N7/c1-20-19-29-26(31-22-12-10-21(11-13-22)28-15-4-3-14-27-2)32-25(20)30-23-8-7-9-24(18-23)33-16-5-6-17-33/h5-13,16-19,27-28H,3-4,14-15H2,1-2H3,(H2,29,30,31,32)
InChIKeyPWIUNHNQQZQNNG-UHFFFAOYSA-N
XLogP5.47
TPSA78.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80761118
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
2-N,5-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728582
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfinamide
CID 143453247
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
5-[[4-(3-ethynylanilino)-5-methylpyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
CID 25062707
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
N-[7-(hydroxyamino)-7-oxoheptyl]-4-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 175168995
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine (CID 143453226) is 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine is CNCCCCNc1ccc(Nc2ncc(C)c(Nc3cccc(-n4cccc4)c3)n2)cc1.
What is the InChIKey of 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PWIUNHNQQZQNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-20-19-29-26(31-22-12-10-21(11-13-22)28-15-4-3-14-27-2)32-25(20)30-23-8-7-9-24(18-23)33-16-5-6-17-33/h5-13,16-19,27-28H,3-4,14-15H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine?
5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 441.58 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[4-[4-(methylamino)butylamino]phenyl]-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143453226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).