8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione

C21H20ClN5O2 — CID 143941765

IUPAC8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1ccc(CNCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(Cl)cc32)cc1
InChIInChI=1S/C21H20ClN5O2/c1-12-3-5-14(6-4-12)11-23-7-8-27-17-10-15(22)13(2)9-16(17)24-18-19(27)25-21(29)26-20(18)28/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,26,28,29)
InChIKeyKMNJFQOETQWRFF-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.64
Rot. Bonds5

About 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione

8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 143941765) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione
PubChem CID143941765
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1ccc(CNCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(Cl)cc32)cc1
InChIInChI=1S/C21H20ClN5O2/c1-12-3-5-14(6-4-12)11-23-7-8-27-17-10-15(22)13(2)9-16(17)24-18-19(27)25-21(29)26-20(18)28/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,26,28,29)
InChIKeyKMNJFQOETQWRFF-UHFFFAOYSA-N
XLogP2.64
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione (CID 143941765) is 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione is Cc1ccc(CNCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(Cl)cc32)cc1.
What is the InChIKey of 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is KMNJFQOETQWRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-12-3-5-14(6-4-12)11-23-7-8-27-17-10-15(22)13(2)9-16(17)24-18-19(27)25-21(29)26-20(18)28/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,26,28,29).
What are the key properties of 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione?
8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 409.88 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methyl-10-[2-[(4-methylphenyl)methylamino]ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 143941765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).