1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea

C21H27N7O — CID 56921180

IUPAC1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCCNc2cc(-n3cnc(C)c3C)nc(C)n2)c1
InChIInChI=1S/C21H27N7O/c1-13-8-14(2)10-18(9-13)27-21(29)23-7-6-22-19-11-20(26-17(5)25-19)28-12-24-15(3)16(28)4/h8-12H,6-7H2,1-5H3,(H,22,25,26)(H2,23,27,29)
InChIKeyVXXDSTJJJTUNAK-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.44
Rot. Bonds6

About 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea

1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 56921180) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea
PubChem CID56921180
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NCCNc2cc(-n3cnc(C)c3C)nc(C)n2)c1
InChIInChI=1S/C21H27N7O/c1-13-8-14(2)10-18(9-13)27-21(29)23-7-6-22-19-11-20(26-17(5)25-19)28-12-24-15(3)16(28)4/h8-12H,6-7H2,1-5H3,(H,22,25,26)(H2,23,27,29)
InChIKeyVXXDSTJJJTUNAK-UHFFFAOYSA-N
XLogP3.44
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea (CID 56921180) is 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)NCCNc2cc(-n3cnc(C)c3C)nc(C)n2)c1.
What is the InChIKey of 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is VXXDSTJJJTUNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13-8-14(2)10-18(9-13)27-21(29)23-7-6-22-19-11-20(26-17(5)25-19)28-12-24-15(3)16(28)4/h8-12H,6-7H2,1-5H3,(H,22,25,26)(H2,23,27,29).
What are the key properties of 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea?
1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 393.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 56921180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).