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

C38H41N5O — CID 12990789

IUPAC1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1
InChIInChI=1S/C38H41N5O/c1-37(2,3)28-23-29(38(4,5)6)25-31(24-28)43(8)36(44)42(7)30-15-13-14-26(20-30)27-21-34(32-16-9-11-18-39-32)41-35(22-27)33-17-10-12-19-40-33/h9-25H,1-8H3
InChIKeyZKHIXFXCDSOBBO-UHFFFAOYSA-N
MW583.78 g/mol
LogP9.16
Rot. Bonds5

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

1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea (PubChem CID 12990789) has the molecular formula C38H41N5O and a molecular weight of 583.78 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea
PubChem CID12990789
Molecular FormulaC38H41N5O
Molecular Weight583.78 g/mol
Exact Mass583.33
IUPAC Name1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1
InChIInChI=1S/C38H41N5O/c1-37(2,3)28-23-29(38(4,5)6)25-31(24-28)43(8)36(44)42(7)30-15-13-14-26(20-30)27-21-34(32-16-9-11-18-39-32)41-35(22-27)33-17-10-12-19-40-33/h9-25H,1-8H3
InChIKeyZKHIXFXCDSOBBO-UHFFFAOYSA-N
XLogP9.16
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea (CID 12990789) is 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea is CN(C(=O)N(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)c1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea?
The InChIKey is ZKHIXFXCDSOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O/c1-37(2,3)28-23-29(38(4,5)6)25-31(24-28)43(8)36(44)42(7)30-15-13-14-26(20-30)27-21-34(32-16-9-11-18-39-32)41-35(22-27)33-17-10-12-19-40-33/h9-25H,1-8H3.
What are the key properties of 1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea?
1-(3,5-ditert-butylphenyl)-3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,3-dimethylurea has a molecular weight of 583.78 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 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]-1,3-dimethylurea is sourced from PubChem (CID 12990789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).