10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C26H31N5O2 — CID 50906386

IUPAC10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC(C)c3ccc(C(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C26H31N5O2/c1-15-13-20-21(14-16(15)2)31(23-22(28-20)24(32)30-25(33)29-23)12-11-27-17(3)18-7-9-19(10-8-18)26(4,5)6/h7-10,13-14,17,27H,11-12H2,1-6H3,(H,30,32,33)
InChIKeyVKGHMHHVTQSLBN-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.85
Rot. Bonds5

About 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 50906386) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID50906386
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC(C)c3ccc(C(C)(C)C)cc3)c2cc1C
InChIInChI=1S/C26H31N5O2/c1-15-13-20-21(14-16(15)2)31(23-22(28-20)24(32)30-25(33)29-23)12-11-27-17(3)18-7-9-19(10-8-18)26(4,5)6/h7-10,13-14,17,27H,11-12H2,1-6H3,(H,30,32,33)
InChIKeyVKGHMHHVTQSLBN-UHFFFAOYSA-N
XLogP3.85
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 50906386) is 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNC(C)c3ccc(C(C)(C)C)cc3)c2cc1C.
What is the InChIKey of 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is VKGHMHHVTQSLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-15-13-20-21(14-16(15)2)31(23-22(28-20)24(32)30-25(33)29-23)12-11-27-17(3)18-7-9-19(10-8-18)26(4,5)6/h7-10,13-14,17,27H,11-12H2,1-6H3,(H,30,32,33).
What are the key properties of 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 445.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[1-(4-tert-butylphenyl)ethylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 50906386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).