1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea

C27H33N3O3 — CID 68533863

IUPAC1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C27H33N3O3/c1-26(2,3)18-12-14-19(15-13-18)28-25(31)29-21-16-17-23(32-7)30-24(21)33-22-11-9-8-10-20(22)27(4,5)6/h8-17H,1-7H3,(H2,28,29,31)
InChIKeyWHNGYMNNZFPZGS-UHFFFAOYSA-N
MW447.58 g/mol
LogP7.12
Rot. Bonds5

About 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea

1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea (PubChem CID 68533863) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea
PubChem CID68533863
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C27H33N3O3/c1-26(2,3)18-12-14-19(15-13-18)28-25(31)29-21-16-17-23(32-7)30-24(21)33-22-11-9-8-10-20(22)27(4,5)6/h8-17H,1-7H3,(H2,28,29,31)
InChIKeyWHNGYMNNZFPZGS-UHFFFAOYSA-N
XLogP7.12
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(2-tert-butylphenoxy)-5-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pyridine-2-carboxylate
CID 68533067
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 87486477
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
1-[6-(2-tert-butylphenoxy)-2-(18F)fluoro-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 151194648
1-[2-(2-tert-butylphenoxy)-5-(trifluoromethyl)-3-pyridinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 68531198
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
CID 122303193
1-(2,6-dimethoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2741388
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
CID 167752993

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea (CID 68533863) is 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea is COc1ccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c(Oc2ccccc2C(C)(C)C)n1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is WHNGYMNNZFPZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-26(2,3)18-12-14-19(15-13-18)28-25(31)29-21-16-17-23(32-7)30-24(21)33-22-11-9-8-10-20(22)27(4,5)6/h8-17H,1-7H3,(H2,28,29,31).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea?
1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 447.58 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 68533863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).