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

C22H26ClFN4O — CID 145244350

IUPAC2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
SMILESC=C(C)CNc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.CF
InChIInChI=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
InChIKeyMUNPMIVLGWXIFP-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.45
Rot. Bonds5

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 Name2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
PubChem CID145244350
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC Name2-[5-[3-chloro-2-methyl-4-(2-methylprop-2-enylamino)quinolin-6-yl]pyrimidin-2-yl]propan-2-ol;fluoromethane
SMILESC=C(C)CNc1c(Cl)c(C)nc2ccc(-c3cnc(C(C)(C)O)nc3)cc12.CF
InChIInChI=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
InChIKeyMUNPMIVLGWXIFP-UHFFFAOYSA-N
XLogP5.45
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).