1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea

C25H24N6O2 — CID 122183092

IUPAC1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(Oc3cncc(-c4cncnc4)n3)c2)cc1
InChIInChI=1S/C25H24N6O2/c1-25(2,3)18-7-9-19(10-8-18)29-24(32)30-20-5-4-6-21(11-20)33-23-15-26-14-22(31-23)17-12-27-16-28-13-17/h4-16H,1-3H3,(H2,29,30,32)
InChIKeyAEEKODPAWCPWTM-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.67
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea

1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea (PubChem CID 122183092) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea
PubChem CID122183092
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2cccc(Oc3cncc(-c4cncnc4)n3)c2)cc1
InChIInChI=1S/C25H24N6O2/c1-25(2,3)18-7-9-19(10-8-18)29-24(32)30-20-5-4-6-21(11-20)33-23-15-26-14-22(31-23)17-12-27-16-28-13-17/h4-16H,1-3H3,(H2,29,30,32)
InChIKeyAEEKODPAWCPWTM-UHFFFAOYSA-N
XLogP5.67
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)-3-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]urea
CID 122183074
1-[3-[6-(4-methoxyphenyl)pyrazin-2-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122183073
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[3-(6-thiophen-3-ylpyrazin-2-yl)oxyphenyl]urea
CID 122183078
N-[7-amino-6-[3-[(4-tert-butylphenyl)carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]acetamide
CID 88865818
1-(4-methoxyphenyl)-3-(3-quinoxalin-2-ylphenyl)urea
CID 1485415
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(4-tert-butylphenyl)-3-(4,6-dimethyl-2-phenoxypyrimidin-5-yl)urea
CID 122303902
1-(4-tert-butylphenyl)-3-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 121086466
1-(4-tert-butylphenyl)-3-[2-(3-phenylphenoxy)-3-pyridinyl]urea
CID 68528476
1-[3-(1,3-benzothiazol-2-yloxy)phenyl]-3-(5-tert-butyl-2-methoxyphenyl)urea
CID 25114360

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea (CID 122183092) is 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2cccc(Oc3cncc(-c4cncnc4)n3)c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea?
The InChIKey is AEEKODPAWCPWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-25(2,3)18-7-9-19(10-8-18)29-24(32)30-20-5-4-6-21(11-20)33-23-15-26-14-22(31-23)17-12-27-16-28-13-17/h4-16H,1-3H3,(H2,29,30,32).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea?
1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea has a molecular weight of 440.51 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(6-pyrimidin-5-ylpyrazin-2-yl)oxyphenyl]urea is sourced from PubChem (CID 122183092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).