3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione

C19H23N5O3 — CID 145375712

IUPAC3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(CCN)c(=O)nc-3n(CCC3OC3C)c2cc1C
InChIInChI=1S/C19H23N5O3/c1-10-8-13-14(9-11(10)2)23(6-4-15-12(3)27-15)17-16(21-13)18(25)24(7-5-20)19(26)22-17/h8-9,12,15H,4-7,20H2,1-3H3
InChIKeyXIFAGZQUFCQQPD-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.81
Rot. Bonds5

About 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione

3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 145375712) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione
PubChem CID145375712
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)n(CCN)c(=O)nc-3n(CCC3OC3C)c2cc1C
InChIInChI=1S/C19H23N5O3/c1-10-8-13-14(9-11(10)2)23(6-4-15-12(3)27-15)17-16(21-13)18(25)24(7-5-20)19(26)22-17/h8-9,12,15H,4-7,20H2,1-3H3
InChIKeyXIFAGZQUFCQQPD-UHFFFAOYSA-N
XLogP0.81
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione with MolForge

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Related Compounds

10-(2-aminoethyl)-7,8-dimethyl-3-propylbenzo[g]pteridine-2,4-dione
CID 90306732
2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethyl 2-[(1R,2R,7R,8R)-12-[2-[2-(3-ethyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)ethoxy]-2-oxoethyl]-4,6,9,11-tetraoxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecan-3-yl]acetate
CID 10677291
10-butyl-7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]benzo[g]pteridine-2,4-dione diiodide
CID 157107350
10-butyl-7,8-dimethyl-3-[3-(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)propyl]benzo[g]pteridine-2,4-dione
CID 140726719
2-[2-(4-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145276
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid
CID 163320742
2-(5,6-dimethyl-2-propan-2-ylbenzimidazol-1-yl)ethanamine
CID 82145095
3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
CID 162472453
tritert-butyl 10-[2-(10-butyl-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-3-yl)acetyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 11331839
2-[5,6-dimethyl-2-(thiophen-2-ylmethyl)benzimidazol-1-yl]ethanamine
CID 82145244
6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659034

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione (CID 145375712) is 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)n(CCN)c(=O)nc-3n(CCC3OC3C)c2cc1C.
What is the InChIKey of 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is XIFAGZQUFCQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-10-8-13-14(9-11(10)2)23(6-4-15-12(3)27-15)17-16(21-13)18(25)24(7-5-20)19(26)22-17/h8-9,12,15H,4-7,20H2,1-3H3.
What are the key properties of 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione?
3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 369.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7,8-dimethyl-10-[2-(3-methyloxiran-2-yl)ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 145375712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).