1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea

C23H28N6O3 — CID 122325232

IUPAC1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C23H28N6O3/c1-15-5-7-17(8-6-15)27-21-13-16(2)26-22(29-21)24-11-12-25-23(30)28-18-9-10-19(31-3)20(14-18)32-4/h5-10,13-14H,11-12H2,1-4H3,(H2,25,28,30)(H2,24,26,27,29)
InChIKeyFYVCWMREVUBZJT-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.09
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea

1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea (PubChem CID 122325232) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
PubChem CID122325232
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C23H28N6O3/c1-15-5-7-17(8-6-15)27-21-13-16(2)26-22(29-21)24-11-12-25-23(30)28-18-9-10-19(31-3)20(14-18)32-4/h5-10,13-14H,11-12H2,1-4H3,(H2,25,28,30)(H2,24,26,27,29)
InChIKeyFYVCWMREVUBZJT-UHFFFAOYSA-N
XLogP4.09
TPSA109.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea with MolForge

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Related Compounds

1-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3-methylphenyl)urea
CID 121075607
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122324911
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324837
2-(4-methoxy-3-methylphenyl)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 122325097
2-N-(3,4-dimethoxyphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927358
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 121075015
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
2,3-dimethoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324842
1-[3-(difluoromethoxy)phenyl]-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122294586
1-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122324795
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766735

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea (CID 122325232) is 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea is COc1ccc(NC(=O)NCCNc2nc(C)cc(Nc3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
The InChIKey is FYVCWMREVUBZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-5-7-17(8-6-15)27-21-13-16(2)26-22(29-21)24-11-12-25-23(30)28-18-9-10-19(31-3)20(14-18)32-4/h5-10,13-14H,11-12H2,1-4H3,(H2,25,28,30)(H2,24,26,27,29).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea?
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea has a molecular weight of 436.52 g/mol, XLogP of 4.09, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 122325232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).