3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C20H20ClN3O3 — CID 3886355

IUPAC3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCC(C)(C)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H20ClN3O3/c1-20(2,3)12-27-17-9-8-14(21)10-13(17)11-22-24-18(25)15-6-4-5-7-16(15)23-19(24)26/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyNJPZVHQUBCJFSD-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.65
Rot. Bonds4

About 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3886355) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3886355
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCC(C)(C)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C20H20ClN3O3/c1-20(2,3)12-27-17-9-8-14(21)10-13(17)11-22-24-18(25)15-6-4-5-7-16(15)23-19(24)26/h4-11H,12H2,1-3H3,(H,23,26)
InChIKeyNJPZVHQUBCJFSD-UHFFFAOYSA-N
XLogP3.65
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3873184
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
ethyl 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 3475424
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126367803
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307818
3-[(4,5-diethoxy-2-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3897658
3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4558111
3-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135613701
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3886355) is 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione is CC(C)(C)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is NJPZVHQUBCJFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-20(2,3)12-27-17-9-8-14(21)10-13(17)11-22-24-18(25)15-6-4-5-7-16(15)23-19(24)26/h4-11H,12H2,1-3H3,(H,23,26).
What are the key properties of 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 385.85 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3886355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).