1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea

C21H22N4O3 — CID 154797385

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N=c1ccn(O)cc1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)16-7-4-5-9-18(16)28-19-17(8-6-12-22-19)24-20(26)23-15-10-13-25(27)14-11-15/h4-14,27H,1-3H3,(H,24,26)
InChIKeyCZHUYISFVYFWEQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.34
Rot. Bonds3

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea (PubChem CID 154797385) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea
PubChem CID154797385
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N=c1ccn(O)cc1
InChIInChI=1S/C21H22N4O3/c1-21(2,3)16-7-4-5-9-18(16)28-19-17(8-6-12-22-19)24-20(26)23-15-10-13-25(27)14-11-15/h4-14,27H,1-3H3,(H,24,26)
InChIKeyCZHUYISFVYFWEQ-UHFFFAOYSA-N
XLogP4.34
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-phenylethyl)urea
CID 68530343
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 68646027
1-(4-aminophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68528210
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoyl]-N-sulfanylbenzamide
CID 87204344
N-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamothioyl]benzamide
CID 59128801
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 67026943
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 68533741
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-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805
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-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea (CID 154797385) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)N=c1ccn(O)cc1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea?
The InChIKey is CZHUYISFVYFWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2,3)16-7-4-5-9-18(16)28-19-17(8-6-12-22-19)24-20(26)23-15-10-13-25(27)14-11-15/h4-14,27H,1-3H3,(H,24,26).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea has a molecular weight of 378.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(1-hydroxy-4-pyridinylidene)urea is sourced from PubChem (CID 154797385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).