5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one

C25H19ClFN5O — CID 155191460

IUPAC5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
SMILESCCC(Nc1ncnc2cccc(F)c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClFN5O/c1-2-18(30-23-22-17(27)11-7-12-19(22)28-14-29-23)24-31-20-13-6-10-16(26)21(20)25(33)32(24)15-8-4-3-5-9-15/h3-14,18H,2H2,1H3,(H,28,29,30)
InChIKeyVCCSHZGBQZYYJZ-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.68
Rot. Bonds5

About 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one

5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one (PubChem CID 155191460) has the molecular formula C25H19ClFN5O and a molecular weight of 459.91 g/mol. Its IUPAC name is 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
PubChem CID155191460
Molecular FormulaC25H19ClFN5O
Molecular Weight459.91 g/mol
Exact Mass459.13
IUPAC Name5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one
SMILESCCC(Nc1ncnc2cccc(F)c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClFN5O/c1-2-18(30-23-22-17(27)11-7-12-19(22)28-14-29-23)24-31-20-13-6-10-16(26)21(20)25(33)32(24)15-8-4-3-5-9-15/h3-14,18H,2H2,1H3,(H,28,29,30)
InChIKeyVCCSHZGBQZYYJZ-UHFFFAOYSA-N
XLogP5.68
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
The IUPAC name of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one (CID 155191460) is 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one is CCC(Nc1ncnc2cccc(F)c12)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
The InChIKey is VCCSHZGBQZYYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O/c1-2-18(30-23-22-17(27)11-7-12-19(22)28-14-29-23)24-31-20-13-6-10-16(26)21(20)25(33)32(24)15-8-4-3-5-9-15/h3-14,18H,2H2,1H3,(H,28,29,30).
What are the key properties of 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one?
5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one has a molecular weight of 459.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-[(5-fluoroquinazolin-4-yl)amino]propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 155191460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).