ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one

C21H17N4O5P — CID 162112923

IUPACethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one
SMILESCCOC(=O)C=O.[H]/N=P/c1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2ccccc12
InChIInChI=1S/C17H11N4O2P.C4H6O3/c18-24-14-6-5-12(10-3-1-2-4-11(10)14)23-13-7-8-19-17-16(13)20-9-15(22)21-17;1-2-7-4(6)3-5/h1-9,18H,(H,19,21,22);3H,2H2,1H3
InChIKeyZGJUCWJVXPNZAV-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.35
Rot. Bonds5

About ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one

ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 162112923) has the molecular formula C21H17N4O5P and a molecular weight of 436.36 g/mol. Its IUPAC name is ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Nameethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one
PubChem CID162112923
Molecular FormulaC21H17N4O5P
Molecular Weight436.36 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one
SMILESCCOC(=O)C=O.[H]/N=P/c1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2ccccc12
InChIInChI=1S/C17H11N4O2P.C4H6O3/c18-24-14-6-5-12(10-3-1-2-4-11(10)14)23-13-7-8-19-17-16(13)20-9-15(22)21-17;1-2-7-4(6)3-5/h1-9,18H,(H,19,21,22);3H,2H2,1H3
InChIKeyZGJUCWJVXPNZAV-UHFFFAOYSA-N
XLogP3.35
TPSA135.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3-hydroxy-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]-3-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]urea
CID 137301438
2-amino-8-(4-aminonaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one
CID 46901095
tert-butyl N-[3-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 59588862
ethyl 2-oxo-1H-1,8-naphthyridine-4-carboxylate
CID 76849396
tert-butyl N-[4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]carbamate
CID 46900574
tert-butyl N-[4-[(2-methyl-3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]naphthalen-1-yl]carbamate
CID 46900747
1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 155586283
8-(4-aminonaphthalen-1-yl)oxy-2-(1,1-difluoroprop-2-enyl)-4H-pyrido[2,3-b]pyrazin-3-one
CID 162556816
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351
ethyl (2Z)-2-[5-oxo-3,4-bis(phenylmethoxy)pyrrol-2-ylidene]acetate
CID 101467249
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007
8-tert-butyl-4H-pyrido[2,3-b]pyrazin-3-one
CID 140900846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one?
The IUPAC name of ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one (CID 162112923) is ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one is CCOC(=O)C=O.[H]/N=P/c1ccc(Oc2ccnc3[nH]c(=O)cnc23)c2ccccc12.
What is the InChIKey of ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one?
The InChIKey is ZGJUCWJVXPNZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N4O2P.C4H6O3/c18-24-14-6-5-12(10-3-1-2-4-11(10)14)23-13-7-8-19-17-16(13)20-9-15(22)21-17;1-2-7-4(6)3-5/h1-9,18H,(H,19,21,22);3H,2H2,1H3.
What are the key properties of ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one?
ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 436.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxoacetate;8-(4-iminophosphanylnaphthalen-1-yl)oxy-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 162112923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).