8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione

C25H27ClN6O3 — CID 87721687

IUPAC8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione
SMILESCN(C)c1ccc(-n2c3nc(=O)n(CCCN4CCOCC4)c(=O)c-3nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H27ClN6O3/c1-29(2)18-5-7-19(8-6-18)32-21-16-17(26)4-9-20(21)27-22-23(32)28-25(34)31(24(22)33)11-3-10-30-12-14-35-15-13-30/h4-9,16H,3,10-15H2,1-2H3
InChIKeyKUEJILHUZKOPSA-UHFFFAOYSA-N
MW494.98 g/mol
LogP2.49
Rot. Bonds6

About 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione

8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione (PubChem CID 87721687) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione
PubChem CID87721687
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione
SMILESCN(C)c1ccc(-n2c3nc(=O)n(CCCN4CCOCC4)c(=O)c-3nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C25H27ClN6O3/c1-29(2)18-5-7-19(8-6-18)32-21-16-17(26)4-9-20(21)27-22-23(32)28-25(34)31(24(22)33)11-3-10-30-12-14-35-15-13-30/h4-9,16H,3,10-15H2,1-2H3
InChIKeyKUEJILHUZKOPSA-UHFFFAOYSA-N
XLogP2.49
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(6-chloro-2-propan-2-ylbenzimidazol-1-yl)propyl]morpholine
CID 46309516
[6-chloro-1-(3-morpholin-4-ylpropyl)benzimidazol-2-yl]methanol
CID 46309520
1-[6-chloro-1-(3-morpholin-4-ylpropyl)benzimidazol-2-yl]ethanol
CID 46309522
[3-[8-chloro-10-[3-(dimethylamino)propyl]-2,4-dioxobenzo[g]pteridin-3-yl]propyl-methylamino]azanium
CID 145477014
4-[3-[6-chloro-2-[(2,4-dimethylphenoxy)methyl]benzimidazol-1-yl]propyl]morpholine
CID 46309567
2-(1-aminoethyl)-5-chloro-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 118573634
4-[2-(5-chloro-2-methylindol-1-yl)ethyl]morpholine
CID 66764740
4-[3-[2-(chloromethyl)benzimidazol-1-yl]propyl]morpholine
CID 43348277
4-[3-[5-chloro-2-(oxolan-2-yl)benzimidazol-1-yl]propyl]morpholine
CID 46309574
(4S)-1-(4-chlorophenyl)-4-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 92717112
1-(3,5-dichlorophenyl)-7,8-dimethyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865603
2-chloro-10-(4-morpholin-4-ylbutyl)acridin-9-one
CID 11846559

Frequently Asked Questions

What is the IUPAC name of 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione?
The IUPAC name of 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione (CID 87721687) is 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione is CN(C)c1ccc(-n2c3nc(=O)n(CCCN4CCOCC4)c(=O)c-3nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione?
The InChIKey is KUEJILHUZKOPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-29(2)18-5-7-19(8-6-18)32-21-16-17(26)4-9-20(21)27-22-23(32)28-25(34)31(24(22)33)11-3-10-30-12-14-35-15-13-30/h4-9,16H,3,10-15H2,1-2H3.
What are the key properties of 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione?
8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione has a molecular weight of 494.98 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropyl)benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 87721687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).