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

C18H19FN4O — CID 90063426

IUPAC2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1N(C)c1ccccc1
InChIInChI=1S/C18H19FN4O/c1-3-14(20)17-21-15-11-7-10-13(19)16(15)18(24)23(17)22(2)12-8-5-4-6-9-12/h4-11,14H,3,20H2,1-2H3/t14-/m0/s1
InChIKeyVYFFMNFATJRUEB-AWEZNQCLSA-N
MW326.38 g/mol
LogP2.84
Rot. Bonds4

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

2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one (PubChem CID 90063426) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one
PubChem CID90063426
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one
SMILESCC[C@H](N)c1nc2cccc(F)c2c(=O)n1N(C)c1ccccc1
InChIInChI=1S/C18H19FN4O/c1-3-14(20)17-21-15-11-7-10-13(19)16(15)18(24)23(17)22(2)12-8-5-4-6-9-12/h4-11,14H,3,20H2,1-2H3/t14-/m0/s1
InChIKeyVYFFMNFATJRUEB-AWEZNQCLSA-N
XLogP2.84
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one (CID 90063426) is 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one is CC[C@H](N)c1nc2cccc(F)c2c(=O)n1N(C)c1ccccc1.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one?
The InChIKey is VYFFMNFATJRUEB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-3-14(20)17-21-15-11-7-10-13(19)16(15)18(24)23(17)22(2)12-8-5-4-6-9-12/h4-11,14H,3,20H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one?
2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one has a molecular weight of 326.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-5-fluoro-3-(N-methylanilino)quinazolin-4-one is sourced from PubChem (CID 90063426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).