1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea

C36H37N5O — CID 12990786

IUPAC1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H37N5O/c1-35(2,3)26-21-27(36(4,5)6)23-29(22-26)40-34(42)39-28-13-11-12-24(18-28)25-19-32(30-14-7-9-16-37-30)41-33(20-25)31-15-8-10-17-38-31/h7-23H,1-6H3,(H2,39,40,42)
InChIKeyUIMYQPLPEDKCDF-UHFFFAOYSA-N
MW555.73 g/mol
LogP9.11
Rot. Bonds5

About 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea

1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea (PubChem CID 12990786) has the molecular formula C36H37N5O and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea
PubChem CID12990786
Molecular FormulaC36H37N5O
Molecular Weight555.73 g/mol
Exact Mass555.30
IUPAC Name1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H37N5O/c1-35(2,3)26-21-27(36(4,5)6)23-29(22-26)40-34(42)39-28-13-11-12-24(18-28)25-19-32(30-14-7-9-16-37-30)41-33(20-25)31-15-8-10-17-38-31/h7-23H,1-6H3,(H2,39,40,42)
InChIKeyUIMYQPLPEDKCDF-UHFFFAOYSA-N
XLogP9.11
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea with MolForge

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Related Compounds

1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea
CID 12990789
N-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,2-dimethylpropanamide
CID 101177387
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
4-(2-hydroxypropan-2-yl)-N-(3-pyridin-2-ylphenyl)benzamide
CID 142392143
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
4-(3,5-ditert-butylphenyl)-2-naphthalen-2-yl-6-pyridin-2-ylpyridine
CID 132607748
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
4-(3-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 22359756
4-phenyl-2-[6-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-6-pyridin-2-ylpyridine
CID 15788654
2-[4-tert-butyl-6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-methylpropanoic acid;platinum
CID 58620891
1-(4-tert-butylphenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 121086466
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 122286137

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea (CID 12990786) is 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea?
The InChIKey is UIMYQPLPEDKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O/c1-35(2,3)26-21-27(36(4,5)6)23-29(22-26)40-34(42)39-28-13-11-12-24(18-28)25-19-32(30-14-7-9-16-37-30)41-33(20-25)31-15-8-10-17-38-31/h7-23H,1-6H3,(H2,39,40,42).
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea?
1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea has a molecular weight of 555.73 g/mol, XLogP of 9.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]urea is sourced from PubChem (CID 12990786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).