(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one

C18H16ClN3O2 — CID 169450910

IUPAC(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
SMILESCOc1cccc(Nc2ncnc3ccc(C(=O)[C@H](C)Cl)cc23)c1
InChIInChI=1S/C18H16ClN3O2/c1-11(19)17(23)12-6-7-16-15(8-12)18(21-10-20-16)22-13-4-3-5-14(9-13)24-2/h3-11H,1-2H3,(H,20,21,22)/t11-/m0/s1
InChIKeyWPXNYRMBUGWGEV-NSHDSACASA-N
MW341.80 g/mol
LogP4.19
Rot. Bonds5

About (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one

(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one (PubChem CID 169450910) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
PubChem CID169450910
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
SMILESCOc1cccc(Nc2ncnc3ccc(C(=O)[C@H](C)Cl)cc23)c1
InChIInChI=1S/C18H16ClN3O2/c1-11(19)17(23)12-6-7-16-15(8-12)18(21-10-20-16)22-13-4-3-5-14(9-13)24-2/h3-11H,1-2H3,(H,20,21,22)/t11-/m0/s1
InChIKeyWPXNYRMBUGWGEV-NSHDSACASA-N
XLogP4.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
CID 166972075
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
CID 23883890
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one (CID 169450910) is (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one is COc1cccc(Nc2ncnc3ccc(C(=O)[C@H](C)Cl)cc23)c1.
What is the InChIKey of (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one?
The InChIKey is WPXNYRMBUGWGEV-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-11(19)17(23)12-6-7-16-15(8-12)18(21-10-20-16)22-13-4-3-5-14(9-13)24-2/h3-11H,1-2H3,(H,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one?
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one has a molecular weight of 341.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one is sourced from PubChem (CID 169450910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).