3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

C20H20ClN3O4 — CID 126348308

IUPAC3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCC[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-4-12(2)28-18-13(9-14(21)10-17(18)27-3)11-22-24-19(25)15-7-5-6-8-16(15)23-20(24)26/h5-12H,4H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyAVIANLGMALNPSQ-GFCCVEGCSA-N
MW401.85 g/mol
LogP3.41
Rot. Bonds6

About 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126348308) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID126348308
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCC[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC
InChIInChI=1S/C20H20ClN3O4/c1-4-12(2)28-18-13(9-14(21)10-17(18)27-3)11-22-24-19(25)15-7-5-6-8-16(15)23-20(24)26/h5-12H,4H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyAVIANLGMALNPSQ-GFCCVEGCSA-N
XLogP3.41
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione with MolForge

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Related Compounds

3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482
ethyl (2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoate
CID 126358175
(2R)-2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126354804
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126282148
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
6-bromo-2-[(2S)-butan-2-yl]-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126326748
(2S)-2-[2-bromo-4-chloro-6-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126360886
3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126368333
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126348308) is 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is CC[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC.
What is the InChIKey of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is AVIANLGMALNPSQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-4-12(2)28-18-13(9-14(21)10-17(18)27-3)11-22-24-19(25)15-7-5-6-8-16(15)23-20(24)26/h5-12H,4H2,1-3H3,(H,23,26)/t12-/m1/s1.
What are the key properties of 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 401.85 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126348308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).