1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea

C21H30N6O — CID 122326344

IUPAC1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCCCC2)n1
InChIInChI=1S/C21H30N6O/c1-15-8-7-9-18(16(15)2)26-21(28)23-11-10-22-19-14-20(25-17(3)24-19)27-12-5-4-6-13-27/h7-9,14H,4-6,10-13H2,1-3H3,(H,22,24,25)(H2,23,26,28)
InChIKeyAJABSOJXBPBFBO-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.63
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 122326344) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID122326344
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCCCC2)n1
InChIInChI=1S/C21H30N6O/c1-15-8-7-9-18(16(15)2)26-21(28)23-11-10-22-19-14-20(25-17(3)24-19)27-12-5-4-6-13-27/h7-9,14H,4-6,10-13H2,1-3H3,(H,22,24,25)(H2,23,26,28)
InChIKeyAJABSOJXBPBFBO-UHFFFAOYSA-N
XLogP3.63
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-methylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326346
1-(2-methoxyphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326342
1-(3-methylphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945080
1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072688
1-(2,3-dimethylphenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122321078
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50944516
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
1-(2,3-dimethylphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317720
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 121074644
3-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122326664
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074987
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclohexanecarboxamide
CID 50947846

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 122326344) is 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea is Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCCCC2)n1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is AJABSOJXBPBFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-15-8-7-9-18(16(15)2)26-21(28)23-11-10-22-19-14-20(25-17(3)24-19)27-12-5-4-6-13-27/h7-9,14H,4-6,10-13H2,1-3H3,(H,22,24,25)(H2,23,26,28).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 382.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 122326344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).