3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione

C27H27N5O5 — CID 126358749

IUPAC3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H27N5O5/c1-18-15-20(16-28-32-26(34)23-5-3-4-6-24(23)29-27(32)35)19(2)31(18)21-7-9-22(10-8-21)37-17-25(33)30-11-13-36-14-12-30/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,35)
InChIKeyHHVNNNFLAWTQRC-UHFFFAOYSA-N
MW501.54 g/mol
LogP2.22
Rot. Bonds6

About 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126358749) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID126358749
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC Name3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H27N5O5/c1-18-15-20(16-28-32-26(34)23-5-3-4-6-24(23)29-27(32)35)19(2)31(18)21-7-9-22(10-8-21)37-17-25(33)30-11-13-36-14-12-30/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,35)
InChIKeyHHVNNNFLAWTQRC-UHFFFAOYSA-N
XLogP2.22
TPSA110.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126357381
2-(5-bromo-1-benzofuran-2-yl)-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126300378
6-bromo-2-[(2R)-butan-2-yl]-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126326229
3-[[1-[4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3417279
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126330269
3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3621193
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126349986
4-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 5158587
3-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4694424
2-[4-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]acetic acid
CID 126304521
N-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4212891
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126358749) is 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione is Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is HHVNNNFLAWTQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-18-15-20(16-28-32-26(34)23-5-3-4-6-24(23)29-27(32)35)19(2)31(18)21-7-9-22(10-8-21)37-17-25(33)30-11-13-36-14-12-30/h3-10,15-16H,11-14,17H2,1-2H3,(H,29,35).
What are the key properties of 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 501.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126358749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).