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

C21H27N7O — CID 121072688

IUPAC1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3cccc(C)c3C)nc(C)n2)n1
InChIInChI=1S/C21H27N7O/c1-13-7-6-8-18(16(13)4)26-21(29)23-10-9-22-19-12-20(25-17(5)24-19)28-15(3)11-14(2)27-28/h6-8,11-12H,9-10H2,1-5H3,(H,22,24,25)(H2,23,26,29)
InChIKeyUGUIZEKDPCGXGI-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.44
Rot. Bonds6

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

1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea (PubChem CID 121072688) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
PubChem CID121072688
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
SMILESCc1cc(C)n(-c2cc(NCCNC(=O)Nc3cccc(C)c3C)nc(C)n2)n1
InChIInChI=1S/C21H27N7O/c1-13-7-6-8-18(16(13)4)26-21(29)23-10-9-22-19-12-20(25-17(5)24-19)28-15(3)11-14(2)27-28/h6-8,11-12H,9-10H2,1-5H3,(H,22,24,25)(H2,23,26,29)
InChIKeyUGUIZEKDPCGXGI-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'}

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Related Compounds

1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326344
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072691
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 121072683
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]naphthalene-1-carboxamide
CID 121072353
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(2-methylphenoxy)acetamide
CID 122290113
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072696
1-(3-chloro-4-methoxyphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072680
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 50947543
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3,5-dimethylbenzamide
CID 121074472
2-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-6-fluorobenzamide
CID 70703873

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea (CID 121072688) is 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea is Cc1cc(C)n(-c2cc(NCCNC(=O)Nc3cccc(C)c3C)nc(C)n2)n1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is UGUIZEKDPCGXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13-7-6-8-18(16(13)4)26-21(29)23-10-9-22-19-12-20(25-17(5)24-19)28-15(3)11-14(2)27-28/h6-8,11-12H,9-10H2,1-5H3,(H,22,24,25)(H2,23,26,29).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea?
1-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]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-(2,3-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 121072688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).