2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile

C17H20FN2O4P — CID 5163960

IUPAC2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOP(=O)(OCC)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C17H20FN2O4P/c1-4-22-25(21,23-5-2)16-11(3)24-17(20)14(10-19)15(16)12-6-8-13(18)9-7-12/h6-9,15H,4-5,20H2,1-3H3
InChIKeyPHPBBKCVZXNXRR-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.13
Rot. Bonds6

About 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile

2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 5163960) has the molecular formula C17H20FN2O4P and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID5163960
Molecular FormulaC17H20FN2O4P
Molecular Weight366.33 g/mol
Exact Mass366.11
IUPAC Name2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOP(=O)(OCC)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C17H20FN2O4P/c1-4-22-25(21,23-5-2)16-11(3)24-17(20)14(10-19)15(16)12-6-8-13(18)9-7-12/h6-9,15H,4-5,20H2,1-3H3
InChIKeyPHPBBKCVZXNXRR-UHFFFAOYSA-N
XLogP4.13
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-ethoxy-4-(4-fluorophenyl)-5-oxo-7-phenyl-4H-oxepine-3-carbonitrile
CID 23827812
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 26414094
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4R)-2-amino-6-(chloromethyl)-5-cyano-4-(4-fluorophenyl)-4H-pyran-3-carboxylate
CID 6544194
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-5-cyano-4-(5-fluoro-2-methylsulfonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391099
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile (CID 5163960) is 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile is CCOP(=O)(OCC)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is PHPBBKCVZXNXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN2O4P/c1-4-22-25(21,23-5-2)16-11(3)24-17(20)14(10-19)15(16)12-6-8-13(18)9-7-12/h6-9,15H,4-5,20H2,1-3H3.
What are the key properties of 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile?
2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 366.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-diethoxyphosphoryl-4-(4-fluorophenyl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 5163960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).