N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide

C25H24Cl2N4O2 — CID 163805352

About N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide

N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide (PubChem CID 163805352) has the molecular formula C25H24Cl2N4O2 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide
• PubChem CID: 163805352
• Molecular Formula: C25H24Cl2N4O2
• Molecular Weight: 483.40 g/mol
• Exact Mass: 482.13
• IUPAC Name: N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide
• SMILES: C=CC(=O)/N=C1\CCCC[C@H]1Nc1ncc2cc(-c3c(Cl)c(C)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C25H24Cl2N4O2/c1-4-21(32)29-18-7-5-6-8-19(18)31-25-28-13-16-12-15(9-10-17(16)30-25)22-23(26)14(2)11-20(33-3)24(22)27/h4,9-13,19H,1,5-8H2,2-3H3,(H,28,30,31)/b29-18+/t19-/m1/s1
• InChIKey: NIOFNEBCHPZNHU-YPKLGXIKSA-N
• XLogP: 6.43
• TPSA: 76.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide?

The IUPAC name of N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide (CID 163805352) is N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide.

What is the SMILES notation for N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide?

The canonical SMILES for N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide is C=CC(=O)/N=C1\CCCC[C@H]1Nc1ncc2cc(-c3c(Cl)c(C)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide?

The InChIKey is NIOFNEBCHPZNHU-YPKLGXIKSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2/c1-4-21(32)29-18-7-5-6-8-19(18)31-25-28-13-16-12-15(9-10-17(16)30-25)22-23(26)14(2)11-20(33-3)24(22)27/h4,9-13,19H,1,5-8H2,2-3H3,(H,28,30,31)/b29-18+/t19-/m1/s1.

What are the key properties of N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide?

N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide has a molecular weight of 483.40 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[6-(2,6-dichloro-3-methoxy-5-methylphenyl)quinazolin-2-yl]amino]cyclohexylidene]prop-2-enamide is sourced from PubChem (CID 163805352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).