2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

C20H16N4O2 — CID 137286843

IUPAC2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(Oc2nc3cnccc3c(=O)[nH]2)c(N)c1-c1ccccc1
InChIInChI=1S/C20H16N4O2/c1-12-7-8-16(18(21)17(12)13-5-3-2-4-6-13)26-20-23-15-11-22-10-9-14(15)19(25)24-20/h2-11H,21H2,1H3,(H,23,24,25)
InChIKeyBOFBNHKGPYHBEM-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.67
Rot. Bonds3

About 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one

2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137286843) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137286843
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(Oc2nc3cnccc3c(=O)[nH]2)c(N)c1-c1ccccc1
InChIInChI=1S/C20H16N4O2/c1-12-7-8-16(18(21)17(12)13-5-3-2-4-6-13)26-20-23-15-11-22-10-9-14(15)19(25)24-20/h2-11H,21H2,1H3,(H,23,24,25)
InChIKeyBOFBNHKGPYHBEM-UHFFFAOYSA-N
XLogP3.67
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137286843) is 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is Cc1ccc(Oc2nc3cnccc3c(=O)[nH]2)c(N)c1-c1ccccc1.
What is the InChIKey of 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BOFBNHKGPYHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-12-7-8-16(18(21)17(12)13-5-3-2-4-6-13)26-20-23-15-11-22-10-9-14(15)19(25)24-20/h2-11H,21H2,1H3,(H,23,24,25).
What are the key properties of 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 344.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137286843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).