1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea

C21H23FN6O — CID 44525966

IUPAC1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccc(C)c(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H23FN6O/c1-14-3-4-15(2)18(13-14)27-21(29)25-12-11-23-19-9-10-24-20(28-19)26-17-7-5-16(22)6-8-17/h3-10,13H,11-12H2,1-2H3,(H2,25,27,29)(H2,23,24,26,28)
InChIKeyPSFHDFLFENGDTH-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.21
Rot. Bonds7

About 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea

1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 44525966) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID44525966
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ccc(C)c(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H23FN6O/c1-14-3-4-15(2)18(13-14)27-21(29)25-12-11-23-19-9-10-24-20(28-19)26-17-7-5-16(22)6-8-17/h3-10,13H,11-12H2,1-2H3,(H2,25,27,29)(H2,23,24,26,28)
InChIKeyPSFHDFLFENGDTH-UHFFFAOYSA-N
XLogP4.21
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea (CID 44525966) is 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea is Cc1ccc(C)c(NC(=O)NCCNc2ccnc(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is PSFHDFLFENGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-14-3-4-15(2)18(13-14)27-21(29)25-12-11-23-19-9-10-24-20(28-19)26-17-7-5-16(22)6-8-17/h3-10,13H,11-12H2,1-2H3,(H2,25,27,29)(H2,23,24,26,28).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea?
1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 394.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 44525966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).