1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea

C22H16F3N5O3 — CID 122308969

IUPAC1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)33-18-6-2-1-5-17(18)29-21(31)28-15-7-9-16(10-8-15)32-20-13-19(26-14-27-20)30-11-3-4-12-30/h1-14H,(H2,28,29,31)
InChIKeyMQOCBNMYPMUURL-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.60
Rot. Bonds6

About 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 122308969) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID122308969
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)33-18-6-2-1-5-17(18)29-21(31)28-15-7-9-16(10-8-15)32-20-13-19(26-14-27-20)30-11-3-4-12-30/h1-14H,(H2,28,29,31)
InChIKeyMQOCBNMYPMUURL-UHFFFAOYSA-N
XLogP5.60
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
1-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122312192
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122309166
1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308884
2-(2-fluorophenoxy)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309011
2-(2-methoxyphenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309055
2,2-diphenyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122308873
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122311814
1-(2-chlorophenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309662
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-imidazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122311988
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122313875
2-(2,4-difluorophenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 122308969) is 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(Oc2cc(-n3cccc3)ncn2)cc1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is MQOCBNMYPMUURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)33-18-6-2-1-5-17(18)29-21(31)28-15-7-9-16(10-8-15)32-20-13-19(26-14-27-20)30-11-3-4-12-30/h1-14H,(H2,28,29,31).
What are the key properties of 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 455.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122308969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).