6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C23H25BrClN3O3 — CID 126282308

IUPAC6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C23H25BrClN3O3/c1-6-14(4)31-21-15(9-17(25)11-20(21)30-5)12-26-28-22(13(2)3)27-19-8-7-16(24)10-18(19)23(28)29/h7-14H,6H2,1-5H3/t14-/m0/s1
InChIKeyODYLWVZAUHYSHD-AWEZNQCLSA-N
MW506.83 g/mol
LogP6.00
Rot. Bonds7

About 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126282308) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 g/mol. Its IUPAC name is 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126282308
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
IUPAC Name6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C23H25BrClN3O3/c1-6-14(4)31-21-15(9-17(25)11-20(21)30-5)12-26-28-22(13(2)3)27-19-8-7-16(24)10-18(19)23(28)29/h7-14H,6H2,1-5H3/t14-/m0/s1
InChIKeyODYLWVZAUHYSHD-AWEZNQCLSA-N
XLogP6.00
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126326748
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282148
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288932
6-bromo-3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317232
methyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287578
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287580
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126290509
6-bromo-2-[(2R)-butan-2-yl]-3-[(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126327684
2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126337735
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126322551
6-bromo-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328530

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126282308) is 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC[C@H](C)Oc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is ODYLWVZAUHYSHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/c1-6-14(4)31-21-15(9-17(25)11-20(21)30-5)12-26-28-22(13(2)3)27-19-8-7-16(24)10-18(19)23(28)29/h7-14H,6H2,1-5H3/t14-/m0/s1.
What are the key properties of 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 506.83 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126282308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).