1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea

C22H26N6O2 — CID 44525972

IUPAC1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2nccc(NCCNC(=O)Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C22H26N6O2/c1-15-4-5-16(2)19(14-15)27-22(29)25-13-12-23-20-10-11-24-21(28-20)26-17-6-8-18(30-3)9-7-17/h4-11,14H,12-13H2,1-3H3,(H2,25,27,29)(H2,23,24,26,28)
InChIKeyASVFUSBFLIRNDE-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.08
Rot. Bonds8

About 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea

1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 44525972) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID44525972
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(Nc2nccc(NCCNC(=O)Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C22H26N6O2/c1-15-4-5-16(2)19(14-15)27-22(29)25-13-12-23-20-10-11-24-21(28-20)26-17-6-8-18(30-3)9-7-17/h4-11,14H,12-13H2,1-3H3,(H2,25,27,29)(H2,23,24,26,28)
InChIKeyASVFUSBFLIRNDE-UHFFFAOYSA-N
XLogP4.08
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990551
N-(2,5-dimethylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109266557
1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
4-N-(2,5-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928075
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112895443
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methoxy-2-methylphenyl)urea
CID 122325306
2-N-(2,4-dimethylphenyl)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892431
2-(2,5-dimethoxyanilino)-N-(2,5-dimethylphenyl)pyrimidine-4-carboxamide
CID 109314928
1-[(3,5-dimethoxyphenyl)methyl]-3-(2,5-dimethylphenyl)urea
CID 23762285
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109311143
2-(2,5-dimethylanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109314853

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea (CID 44525972) is 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea is COc1ccc(Nc2nccc(NCCNC(=O)Nc3cc(C)ccc3C)n2)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is ASVFUSBFLIRNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-4-5-16(2)19(14-15)27-22(29)25-13-12-23-20-10-11-24-21(28-20)26-17-6-8-18(30-3)9-7-17/h4-11,14H,12-13H2,1-3H3,(H2,25,27,29)(H2,23,24,26,28).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea?
1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 406.49 g/mol, XLogP of 4.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 44525972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).