2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane

C22H26ClFN4O — CID 145244350

About 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane

2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane (PubChem CID 145244350) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
• PubChem CID: 145244350
• Molecular Formula: C22H26ClFN4O
• Molecular Weight: 416.93 g/mol
• Exact Mass: 416.18
• IUPAC Name: 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
• SMILES: C=C(C)CNc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.CF
• InChI: InChI=1S/C21H23ClN4O.CH3F/c1-12(2)9-23-19-16-8-14(6-7-17(16)26-13(3)18(19)22)15-10-24-20(25-11-15)21(4,5)27;1-2/h6-8,10-11,27H,1,9H2,2-5H3,(H,23,26);1H3
• InChIKey: MUNPMIVLGWXIFP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.93
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane?

The IUPAC name of 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane (CID 145244350) is 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane.

What is the SMILES notation for 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane?

The canonical SMILES for 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane is C=C(C)CNc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.CF.

What is the InChIKey of 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane?

The InChIKey is MUNPMIVLGWXIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.CH3F/c1-12(2)9-23-19-16-8-14(6-7-17(16)26-13(3)18(19)22)15-10-24-20(25-11-15)21(4,5)27;1-2/h6-8,10-11,27H,1,9H2,2-5H3,(H,23,26);1H3.

What are the key properties of 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane?

2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane has a molecular weight of 416.93 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane is sourced from PubChem (CID 145244350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).