3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

C21H22ClN3O4 — CID 4563482

IUPAC3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OC(C)CC
InChIInChI=1S/C21H22ClN3O4/c1-4-13(3)29-19-16(22)10-14(11-18(19)28-5-2)12-23-25-20(26)15-8-6-7-9-17(15)24-21(25)27/h6-13H,4-5H2,1-3H3,(H,24,27)
InChIKeyLRXOMJXRUNAFDB-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.80
Rot. Bonds7

About 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 4563482) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID4563482
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OC(C)CC
InChIInChI=1S/C21H22ClN3O4/c1-4-13(3)29-19-16(22)10-14(11-18(19)28-5-2)12-23-25-20(26)15-8-6-7-9-17(15)24-21(25)27/h6-13H,4-5H2,1-3H3,(H,24,27)
InChIKeyLRXOMJXRUNAFDB-UHFFFAOYSA-N
XLogP3.80
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
ethyl (2S)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126350530
(2R)-2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126349721
3-[[2-[(2R)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126348308
3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126368333
2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126371064
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 5109797
(2R)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126346962
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501
3-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126297119
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 4563482) is 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OC(C)CC.
What is the InChIKey of 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is LRXOMJXRUNAFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-4-13(3)29-19-16(22)10-14(11-18(19)28-5-2)12-23-25-20(26)15-8-6-7-9-17(15)24-21(25)27/h6-13H,4-5H2,1-3H3,(H,24,27).
What are the key properties of 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 415.88 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4563482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).