1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

C24H26N4O — CID 118716120

IUPAC1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESCc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C24H26N4O/c1-17-8-5-9-18(2)23(17)27-24(29)25-20-11-6-10-19(16-20)21-12-7-13-22(26-21)28-14-3-4-15-28/h5-13,16H,3-4,14-15H2,1-2H3,(H2,25,27,29)
InChIKeyGBDFKMAHKDXCIN-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.61
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (PubChem CID 118716120) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
PubChem CID118716120
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESCc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C24H26N4O/c1-17-8-5-9-18(2)23(17)27-24(29)25-20-11-6-10-19(16-20)21-12-7-13-22(26-21)28-14-3-4-15-28/h5-13,16H,3-4,14-15H2,1-2H3,(H2,25,27,29)
InChIKeyGBDFKMAHKDXCIN-UHFFFAOYSA-N
XLogP5.61
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (CID 118716120) is 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is Cc1cccc(C)c1NC(=O)Nc1cccc(-c2cccc(N3CCCC3)n2)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The InChIKey is GBDFKMAHKDXCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O/c1-17-8-5-9-18(2)23(17)27-24(29)25-20-11-6-10-19(16-20)21-12-7-13-22(26-21)28-14-3-4-15-28/h5-13,16H,3-4,14-15H2,1-2H3,(H2,25,27,29).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea has a molecular weight of 386.50 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is sourced from PubChem (CID 118716120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).