8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one

C20H18N6O2 — CID 145360589

IUPAC8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)c(C)c1
InChIInChI=1S/C20H18N6O2/c1-12-9-15(28-2)7-8-16(12)24-20-23-10-17-19(25-20)26(18(27)11-22-17)14-5-3-13(21)4-6-14/h3-11H,21H2,1-2H3,(H,23,24,25)
InChIKeyKBJYRCIKIXPRGK-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.82
Rot. Bonds4

About 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one

8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one (PubChem CID 145360589) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one.

Molecular Properties

Compound Name8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one
PubChem CID145360589
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)c(C)c1
InChIInChI=1S/C20H18N6O2/c1-12-9-15(28-2)7-8-16(12)24-20-23-10-17-19(25-20)26(18(27)11-22-17)14-5-3-13(21)4-6-14/h3-11H,21H2,1-2H3,(H,23,24,25)
InChIKeyKBJYRCIKIXPRGK-UHFFFAOYSA-N
XLogP2.82
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one?
The IUPAC name of 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one (CID 145360589) is 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one.
What is the SMILES notation for 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one?
The canonical SMILES for 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one is COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)c(C)c1.
What is the InChIKey of 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one?
The InChIKey is KBJYRCIKIXPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-12-9-15(28-2)7-8-16(12)24-20-23-10-17-19(25-20)26(18(27)11-22-17)14-5-3-13(21)4-6-14/h3-11H,21H2,1-2H3,(H,23,24,25).
What are the key properties of 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one?
8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one has a molecular weight of 374.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminophenyl)-2-(4-methoxy-2-methylanilino)pteridin-7-one is sourced from PubChem (CID 145360589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).