2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one

C20H15N5O2 — CID 137222571

IUPAC2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1/C=N/c1ccccc1
InChIInChI=1S/C20H15N5O2/c21-17-7-6-15(10-13(17)11-23-14-4-2-1-3-5-14)27-20-24-18-12-22-9-8-16(18)19(26)25-20/h1-12H,21H2,(H,24,25,26)/b23-11+
InChIKeyFYVTZOIDKKFXQR-FOKLQQMPSA-N
MW357.37 g/mol
LogP3.44
Rot. Bonds4

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

2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137222571) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137222571
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1/C=N/c1ccccc1
InChIInChI=1S/C20H15N5O2/c21-17-7-6-15(10-13(17)11-23-14-4-2-1-3-5-14)27-20-24-18-12-22-9-8-16(18)19(26)25-20/h1-12H,21H2,(H,24,25,26)/b23-11+
InChIKeyFYVTZOIDKKFXQR-FOKLQQMPSA-N
XLogP3.44
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-benzoyl-1,3-dihydroisoindol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953408
2-[(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002340
2-(1-benzylindazol-6-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002388
2-[[1-(2-fluorophenyl)-2,3-dihydroindol-5-yl]oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953306
2-(1-methylindol-5-yl)oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137002268
2-[4-(1,3-dihydroisoindol-2-yl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953399
2-[(1-benzyl-2-methyl-3H-indazol-5-yl)oxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 167068030
2-(4-phenyldiazenylphenoxy)-3H-quinazolin-4-one
CID 135697144
2-[(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one
CID 163691894
2-(2-amino-4-methyl-3-phenylphenoxy)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137286843
2-[4-(4-methylanilino)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136953216
2-[4-[(3-methoxyphenyl)methyl]phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 145046641

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137222571) is 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is Nc1ccc(Oc2nc3cnccc3c(=O)[nH]2)cc1/C=N/c1ccccc1.
What is the InChIKey of 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FYVTZOIDKKFXQR-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H15N5O2/c21-17-7-6-15(10-13(17)11-23-14-4-2-1-3-5-14)27-20-24-18-12-22-9-8-16(18)19(26)25-20/h1-12H,21H2,(H,24,25,26)/b23-11+.
What are the key properties of 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 357.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(phenyliminomethyl)phenoxy]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137222571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).