2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

C19H18ClF2N3O — CID 90235635

IUPAC2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESCC(C)C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H18ClF2N3O/c1-10(2)6-15(23)18-24-16-5-3-4-14(20)17(16)19(26)25(18)13-8-11(21)7-12(22)9-13/h3-5,7-10,15H,6,23H2,1-2H3/t15-/m0/s1
InChIKeyCRMLMWDONJTPBX-HNNXBMFYSA-N
MW377.82 g/mol
LogP4.36
Rot. Bonds4

About 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90235635) has the molecular formula C19H18ClF2N3O and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
PubChem CID90235635
Molecular FormulaC19H18ClF2N3O
Molecular Weight377.82 g/mol
Exact Mass377.11
IUPAC Name2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESCC(C)C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C19H18ClF2N3O/c1-10(2)6-15(23)18-24-16-5-3-4-14(20)17(16)19(26)25(18)13-8-11(21)7-12(22)9-13/h3-5,7-10,15H,6,23H2,1-2H3/t15-/m0/s1
InChIKeyCRMLMWDONJTPBX-HNNXBMFYSA-N
XLogP4.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90235635) is 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is CC(C)C[C@H](N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The InChIKey is CRMLMWDONJTPBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O/c1-10(2)6-15(23)18-24-16-5-3-4-14(20)17(16)19(26)25(18)13-8-11(21)7-12(22)9-13/h3-5,7-10,15H,6,23H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 377.82 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbutyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90235635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).