1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea

C21H25N7O — CID 122314995

IUPAC1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCCc1ccc(NC(=O)NCCNc2cc(Nc3ccccn3)nc(C)n2)cc1
InChIInChI=1S/C21H25N7O/c1-3-16-7-9-17(10-8-16)27-21(29)24-13-12-23-19-14-20(26-15(2)25-19)28-18-6-4-5-11-22-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyVMUDYKZASHVHOF-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.72
Rot. Bonds8

About 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea

1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122314995) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122314995
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCCc1ccc(NC(=O)NCCNc2cc(Nc3ccccn3)nc(C)n2)cc1
InChIInChI=1S/C21H25N7O/c1-3-16-7-9-17(10-8-16)27-21(29)24-13-12-23-19-14-20(26-15(2)25-19)28-18-6-4-5-11-22-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyVMUDYKZASHVHOF-UHFFFAOYSA-N
XLogP3.72
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 122315010
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666
4-ethyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315030
2-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314928
2-methoxy-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314926
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
1-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methylphenyl)urea
CID 121074944
1-(4-ethylphenyl)-3-pyridin-2-ylurea
CID 6469550
1-phenyl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064857
2-(4-methoxy-3-methylphenyl)-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122315168
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2-phenylacetamide
CID 122317010
N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 122315126

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea (CID 122314995) is 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea is CCc1ccc(NC(=O)NCCNc2cc(Nc3ccccn3)nc(C)n2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is VMUDYKZASHVHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-3-16-7-9-17(10-8-16)27-21(29)24-13-12-23-19-14-20(26-15(2)25-19)28-18-6-4-5-11-22-18/h4-11,14H,3,12-13H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28).
What are the key properties of 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 391.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122314995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).