7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione

C17H19ClN4O2 — CID 23529088

IUPAC7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione
SMILESCCC(CCCl)c1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C
InChIInChI=1S/C17H19ClN4O2/c1-4-10(5-6-18)11-8-12-13(7-9(11)2)22(3)15-14(19-12)16(23)21-17(24)20-15/h7-8,10H,4-6H2,1-3H3,(H,21,23,24)
InChIKeyCIFVJYUPYTYAJP-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.55
Rot. Bonds4

About 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione

7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 23529088) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID23529088
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione
SMILESCCC(CCCl)c1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C
InChIInChI=1S/C17H19ClN4O2/c1-4-10(5-6-18)11-8-12-13(7-9(11)2)22(3)15-14(19-12)16(23)21-17(24)20-15/h7-8,10H,4-6H2,1-3H3,(H,21,23,24)
InChIKeyCIFVJYUPYTYAJP-UHFFFAOYSA-N
XLogP2.55
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8,10-dimethylbenzo[g]pteridine-2,4-dione
CID 102212998
8-methanidyl-7,10-dimethylbenzo[g]pteridine-2,4-dione;tungsten
CID 59963690
7,10-dimethyl-2,4-dioxobenzo[g]pteridine-8-carbonyl chloride
CID 20674189
8,10-dimethylbenzo[g]pteridine-2,4-dione
CID 10490335
7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one
CID 102221390
8-amino-7,10-dimethylbenzo[g]pteridine-2,4-dione;8-[bis(2-chloroethyl)amino]-7,10-dimethylbenzo[g]pteridine-2,4-dione;oxirane
CID 157246364
10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 91207684
10-[3-(4-chlorophenyl)pentyl]-7-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 53491758
7,8,10-trimethylpyrido[3,2-g]pteridine-2,4-dione
CID 102221386
8-(2-bromoacetyl)-10-methylbenzo[g]pteridine-2,4-dione
CID 14586353
7,8-dimethyl-10-(3-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 87408696
10-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione;methanediol
CID 161044136

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione (CID 23529088) is 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione is CCC(CCCl)c1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C.
What is the InChIKey of 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is CIFVJYUPYTYAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-4-10(5-6-18)11-8-12-13(7-9(11)2)22(3)15-14(19-12)16(23)21-17(24)20-15/h7-8,10H,4-6H2,1-3H3,(H,21,23,24).
What are the key properties of 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione?
7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 346.82 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloropentan-3-yl)-8,10-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 23529088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).