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

C23H25BrClN3O3 — CID 126288932

IUPAC6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C23H25BrClN3O3/c1-6-14(4)31-21-18(25)9-15(10-20(21)30-5)12-26-28-22(13(2)3)27-19-8-7-16(24)11-17(19)23(28)29/h7-14H,6H2,1-5H3/t14-/m1/s1
InChIKeyNWQPWHWTDHNXNP-CQSZACIVSA-N
MW506.83 g/mol
LogP6.00
Rot. Bonds7

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

6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126288932) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126288932
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
IUPAC Name6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C23H25BrClN3O3/c1-6-14(4)31-21-18(25)9-15(10-20(21)30-5)12-26-28-22(13(2)3)27-19-8-7-16(24)11-17(19)23(28)29/h7-14H,6H2,1-5H3/t14-/m1/s1
InChIKeyNWQPWHWTDHNXNP-CQSZACIVSA-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-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302117
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]quinazolin-4-one
CID 126325202
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
methyl (2S)-2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126326269
6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126309419
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282476
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-2-[(2S)-butan-2-yl]-3-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126322356
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3,5-dimethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126320755
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126283877
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]quinazolin-4-one
CID 126325440

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126288932) is 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is NWQPWHWTDHNXNP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/c1-6-14(4)31-21-18(25)9-15(10-20(21)30-5)12-26-28-22(13(2)3)27-19-8-7-16(24)11-17(19)23(28)29/h7-14H,6H2,1-5H3/t14-/m1/s1.
What are the key properties of 6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-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-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126288932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).