1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea

C25H25N5O2 — CID 167752993

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C25H25N5O2/c1-25(2,3)19-7-4-5-9-22(19)32-23-20(8-6-14-27-23)30-24(31)29-18-12-10-17(11-13-18)21-15-26-16-28-21/h4-16H,1-3H3,(H,26,28)(H2,29,30,31)
InChIKeyHZHIRVCDUZEUJH-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.21
Rot. Bonds5

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea (PubChem CID 167752993) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
PubChem CID167752993
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2cnc[nH]2)cc1
InChIInChI=1S/C25H25N5O2/c1-25(2,3)19-7-4-5-9-22(19)32-23-20(8-6-14-27-23)30-24(31)29-18-12-10-17(11-13-18)21-15-26-16-28-21/h4-16H,1-3H3,(H,26,28)(H2,29,30,31)
InChIKeyHZHIRVCDUZEUJH-UHFFFAOYSA-N
XLogP6.21
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
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-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
1-[4-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclohexane-1-carboxylic acid
CID 141131004
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-[6-(2-tert-butylanilino)-3-pyridinyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea;1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 87791359
1-[2-[2-(2-methoxypropan-2-yl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68529987
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea (CID 167752993) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2cnc[nH]2)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea?
The InChIKey is HZHIRVCDUZEUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-25(2,3)19-7-4-5-9-22(19)32-23-20(8-6-14-27-23)30-24(31)29-18-12-10-17(11-13-18)21-15-26-16-28-21/h4-16H,1-3H3,(H,26,28)(H2,29,30,31).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea has a molecular weight of 427.51 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(1H-imidazol-5-yl)phenyl]urea is sourced from PubChem (CID 167752993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).