4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol

C21H22ClN5O — CID 143258608

IUPAC4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol
SMILES[H]/N=C(\CCC)c1nc(-c2ccccc2)nc(Nc2ccc(O)c(Cl)c2)c1NC
InChIInChI=1S/C21H22ClN5O/c1-3-7-16(23)18-19(24-2)21(25-14-10-11-17(28)15(22)12-14)27-20(26-18)13-8-5-4-6-9-13/h4-6,8-12,23-24,28H,3,7H2,1-2H3,(H,25,26,27)/b23-16+
InChIKeyIMUSALBFOSGQKT-XQNSMLJCSA-N
MW395.89 g/mol
LogP5.46
Rot. Bonds7

About 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol

4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol (PubChem CID 143258608) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol.

Molecular Properties

Compound Name4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol
PubChem CID143258608
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol
SMILES[H]/N=C(\CCC)c1nc(-c2ccccc2)nc(Nc2ccc(O)c(Cl)c2)c1NC
InChIInChI=1S/C21H22ClN5O/c1-3-7-16(23)18-19(24-2)21(25-14-10-11-17(28)15(22)12-14)27-20(26-18)13-8-5-4-6-9-13/h4-6,8-12,23-24,28H,3,7H2,1-2H3,(H,25,26,27)/b23-16+
InChIKeyIMUSALBFOSGQKT-XQNSMLJCSA-N
XLogP5.46
TPSA93.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol?
The IUPAC name of 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol (CID 143258608) is 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol.
What is the SMILES notation for 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol?
The canonical SMILES for 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol is [H]/N=C(\CCC)c1nc(-c2ccccc2)nc(Nc2ccc(O)c(Cl)c2)c1NC.
What is the InChIKey of 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol?
The InChIKey is IMUSALBFOSGQKT-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-3-7-16(23)18-19(24-2)21(25-14-10-11-17(28)15(22)12-14)27-20(26-18)13-8-5-4-6-9-13/h4-6,8-12,23-24,28H,3,7H2,1-2H3,(H,25,26,27)/b23-16+.
What are the key properties of 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol?
4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol has a molecular weight of 395.89 g/mol, XLogP of 5.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-butanimidoyl-5-(methylamino)-2-phenylpyrimidin-4-yl]amino]-2-chlorophenol is sourced from PubChem (CID 143258608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).