2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one

C17H16F2N4O — CID 141458977

IUPAC2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1Nc1cccc(F)c1
InChIInChI=1S/C17H16F2N4O/c1-2-13(20)16-21-14-8-4-7-12(19)15(14)17(24)23(16)22-11-6-3-5-10(18)9-11/h3-9,13,22H,2,20H2,1H3/t13-/m0/s1
InChIKeyZHEPMMBVRQDPHA-ZDUSSCGKSA-N
MW330.34 g/mol
LogP2.96
Rot. Bonds4

About 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one

2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one (PubChem CID 141458977) has the molecular formula C17H16F2N4O and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one
PubChem CID141458977
Molecular FormulaC17H16F2N4O
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1Nc1cccc(F)c1
InChIInChI=1S/C17H16F2N4O/c1-2-13(20)16-21-14-8-4-7-12(19)15(14)17(24)23(16)22-11-6-3-5-10(18)9-11/h3-9,13,22H,2,20H2,1H3/t13-/m0/s1
InChIKeyZHEPMMBVRQDPHA-ZDUSSCGKSA-N
XLogP2.96
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one (CID 141458977) is 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one is CC[C@H](N)c1nc2cccc(F)c2c(=O)n1Nc1cccc(F)c1.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one?
The InChIKey is ZHEPMMBVRQDPHA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F2N4O/c1-2-13(20)16-21-14-8-4-7-12(19)15(14)17(24)23(16)22-11-6-3-5-10(18)9-11/h3-9,13,22H,2,20H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one?
2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one has a molecular weight of 330.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(3-fluoroanilino)quinazolin-4-one is sourced from PubChem (CID 141458977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).