1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea

C21H21FN4O2 — CID 122303193

IUPAC1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1
InChIInChI=1S/C21H21FN4O2/c1-21(2,3)14-8-10-15(11-9-14)25-19(27)26-16-12-23-20(24-13-16)28-18-7-5-4-6-17(18)22/h4-13H,1-3H3,(H2,25,26,27)
InChIKeyMZQBXGOTWGTCRF-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.35
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea

1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea (PubChem CID 122303193) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
PubChem CID122303193
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1
InChIInChI=1S/C21H21FN4O2/c1-21(2,3)14-8-10-15(11-9-14)25-19(27)26-16-12-23-20(24-13-16)28-18-7-5-4-6-17(18)22/h4-13H,1-3H3,(H2,25,26,27)
InChIKeyMZQBXGOTWGTCRF-UHFFFAOYSA-N
XLogP5.35
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-fluorophenoxy)pyrimidin-5-yl]-3-phenylurea
CID 71799859
1-(3,5-difluorophenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
CID 122302932
1-(3,4-dimethoxyphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
CID 122303190
1-(2-chlorophenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea
CID 71799863
4-acetyl-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]benzamide
CID 122303112
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]pyridine-4-carboxamide
CID 91968386
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2-iodobenzamide
CID 122303200
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-3,4-dimethoxybenzamide
CID 91968353
1-(2,6-difluorophenyl)-3-(2-phenoxypyrimidin-5-yl)urea
CID 122302313
(E)-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-3-(2-fluorophenyl)prop-2-enamide
CID 122303106
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 122302986

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea (CID 122303193) is 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cnc(Oc3ccccc3F)nc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea?
The InChIKey is MZQBXGOTWGTCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-21(2,3)14-8-10-15(11-9-14)25-19(27)26-16-12-23-20(24-13-16)28-18-7-5-4-6-17(18)22/h4-13H,1-3H3,(H2,25,26,27).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea?
1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea has a molecular weight of 380.42 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-(2-fluorophenoxy)pyrimidin-5-yl]urea is sourced from PubChem (CID 122303193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).