1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C25H28ClN3O — CID 18981995

IUPAC1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2ccccc2Cl)n1
InChIInChI=1S/C25H28ClN3O/c1-15(2)18-10-8-11-19(16(3)4)23(18)29-25(30)28-22-14-13-17(5)27-24(22)20-9-6-7-12-21(20)26/h6-16H,1-5H3,(H2,28,29,30)
InChIKeyZIRGGRHGJBUXHQ-UHFFFAOYSA-N
MW421.97 g/mol
LogP7.60
Rot. Bonds5

About 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 18981995) has the molecular formula C25H28ClN3O and a molecular weight of 421.97 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID18981995
Molecular FormulaC25H28ClN3O
Molecular Weight421.97 g/mol
Exact Mass421.19
IUPAC Name1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2ccccc2Cl)n1
InChIInChI=1S/C25H28ClN3O/c1-15(2)18-10-8-11-19(16(3)4)23(18)29-25(30)28-22-14-13-17(5)27-24(22)20-9-6-7-12-21(20)26/h6-16H,1-5H3,(H2,28,29,30)
InChIKeyZIRGGRHGJBUXHQ-UHFFFAOYSA-N
XLogP7.60
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 18981995) is 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea is Cc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is ZIRGGRHGJBUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O/c1-15(2)18-10-8-11-19(16(3)4)23(18)29-25(30)28-22-14-13-17(5)27-24(22)20-9-6-7-12-21(20)26/h6-16H,1-5H3,(H2,28,29,30).
What are the key properties of 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 421.97 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-6-methyl-3-pyridinyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 18981995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).