1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea

C25H29FN4O2 — CID 68528415

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
SMILESCN(C)Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIInChI=1S/C25H29FN4O2/c1-25(2,3)18-9-6-7-11-22(18)32-23-21(10-8-14-27-23)29-24(31)28-20-13-12-17(15-19(20)26)16-30(4)5/h6-15H,16H2,1-5H3,(H2,28,29,31)
InChIKeyONQDESOFKJMXHM-UHFFFAOYSA-N
MW436.53 g/mol
LogP6.02
Rot. Bonds6

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea (PubChem CID 68528415) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
PubChem CID68528415
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea
SMILESCN(C)Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIInChI=1S/C25H29FN4O2/c1-25(2,3)18-9-6-7-11-22(18)32-23-21(10-8-14-27-23)29-24(31)28-20-13-12-17(15-19(20)26)16-30(4)5/h6-15H,16H2,1-5H3,(H2,28,29,31)
InChIKeyONQDESOFKJMXHM-UHFFFAOYSA-N
XLogP6.02
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea with MolForge

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533805
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]urea
CID 68533107
1-(4-bromo-2-fluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
CID 68531968
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enamide
CID 68645761
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68533846
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
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(3-phenylmethoxyphenyl)urea
CID 68533651
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[3-(naphthalen-2-ylmethoxy)phenyl]urea
CID 68531646
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-(4-aminobutoxy)phenyl]-3-[2-(2-tert-butylphenoxy)-3-pyridinyl]urea
CID 68533711
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-(thiophen-3-ylmethoxy)phenyl]urea
CID 25214216

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea (CID 68528415) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea is CN(C)Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea?
The InChIKey is ONQDESOFKJMXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-25(2,3)18-9-6-7-11-22(18)32-23-21(10-8-14-27-23)29-24(31)28-20-13-12-17(15-19(20)26)16-30(4)5/h6-15H,16H2,1-5H3,(H2,28,29,31).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea has a molecular weight of 436.53 g/mol, XLogP of 6.02, 6 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)-3-pyridinyl]-3-[4-[(dimethylamino)methyl]-2-fluorophenyl]urea is sourced from PubChem (CID 68528415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).