1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C25H24N6O2 — CID 58587813

IUPAC1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(Oc3ncccc3-c3ccnc(NC)n3)cc2)c1
InChIInChI=1S/C25H24N6O2/c1-3-17-6-4-7-19(16-17)30-25(32)29-18-9-11-20(12-10-18)33-23-21(8-5-14-27-23)22-13-15-28-24(26-2)31-22/h4-16H,3H2,1-2H3,(H,26,28,31)(H2,29,30,32)
InChIKeyQMZCABZOQDMTRK-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.58
Rot. Bonds7

About 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58587813) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
PubChem CID58587813
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(Oc3ncccc3-c3ccnc(NC)n3)cc2)c1
InChIInChI=1S/C25H24N6O2/c1-3-17-6-4-7-19(16-17)30-25(32)29-18-9-11-20(12-10-18)33-23-21(8-5-14-27-23)22-13-15-28-24(26-2)31-22/h4-16H,3H2,1-2H3,(H,26,28,31)(H2,29,30,32)
InChIKeyQMZCABZOQDMTRK-UHFFFAOYSA-N
XLogP5.58
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-(3-propylphenyl)benzamide
CID 90254948
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(4-phenoxyphenyl)urea
CID 58397003
1-(3-bromophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588242
1-(3-chlorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588398
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(9H-fluoren-2-yl)urea
CID 58396205
1-(4-tert-butylphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588545
3,5-dichloro-N-[3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
CID 58588283
1-(3-fluoro-4-methoxyphenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587973
1-tert-butyl-3-[3-methoxy-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588499
1-(4-bromo-3-fluorophenyl)-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58588049
N-[3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-propan-2-ylbenzamide
CID 58588466
1-[2,3-dimethyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58588487

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58587813) is 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CCc1cccc(NC(=O)Nc2ccc(Oc3ncccc3-c3ccnc(NC)n3)cc2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is QMZCABZOQDMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-3-17-6-4-7-19(16-17)30-25(32)29-18-9-11-20(12-10-18)33-23-21(8-5-14-27-23)22-13-15-28-24(26-2)31-22/h4-16H,3H2,1-2H3,(H,26,28,31)(H2,29,30,32).
What are the key properties of 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?
1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 440.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58587813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).