3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea

C22H23ClN6O2 — CID 147688565

IUPAC3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(Cl)c1COc1ccc(-c2nccc(CC)n2)cc1C
InChIInChI=1S/C22H23ClN6O2/c1-4-16-10-11-25-21(26-16)15-8-9-20(14(2)12-15)31-13-17-18(23)6-5-7-19(17)27-22(30)29(3)28-24/h5-12,24H,4,13H2,1-3H3,(H,27,30)/b28-24+
InChIKeyGQMYCOBQMHJWKZ-ZZIIXHQDSA-N
MW438.92 g/mol
LogP5.66
Rot. Bonds7

About 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea

3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea (PubChem CID 147688565) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea.

Molecular Properties

Compound Name3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea
PubChem CID147688565
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(Cl)c1COc1ccc(-c2nccc(CC)n2)cc1C
InChIInChI=1S/C22H23ClN6O2/c1-4-16-10-11-25-21(26-16)15-8-9-20(14(2)12-15)31-13-17-18(23)6-5-7-19(17)27-22(30)29(3)28-24/h5-12,24H,4,13H2,1-3H3,(H,27,30)/b28-24+
InChIKeyGQMYCOBQMHJWKZ-ZZIIXHQDSA-N
XLogP5.66
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea?
The IUPAC name of 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea (CID 147688565) is 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea.
What is the SMILES notation for 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea?
The canonical SMILES for 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea is [H]/N=N/N(C)C(=O)Nc1cccc(Cl)c1COc1ccc(-c2nccc(CC)n2)cc1C.
What is the InChIKey of 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea?
The InChIKey is GQMYCOBQMHJWKZ-ZZIIXHQDSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-4-16-10-11-25-21(26-16)15-8-9-20(14(2)12-15)31-13-17-18(23)6-5-7-19(17)27-22(30)29(3)28-24/h5-12,24H,4,13H2,1-3H3,(H,27,30)/b28-24+.
What are the key properties of 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea?
3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea has a molecular weight of 438.92 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-[[4-(4-ethylpyrimidin-2-yl)-2-methylphenoxy]methyl]phenyl]-1-diazenyl-1-methylurea is sourced from PubChem (CID 147688565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).