N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide

C24H25N4O5P — CID 2308943

IUPACN-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide
SMILESCCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ncccn1)c1ccccc1
InChIInChI=1S/C24H25N4O5P/c1-3-32-34(31,33-4-2)21(18-12-7-5-8-13-18)20(23(30)28-24-25-16-11-17-26-24)27-22(29)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3,(H,27,29)(H,25,26,28,30)/b21-20-
InChIKeyBJPDAPYBJPBFED-MRCUWXFGSA-N
MW480.46 g/mol
LogP4.48
Rot. Bonds10

About N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide

N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide (PubChem CID 2308943) has the molecular formula C24H25N4O5P and a molecular weight of 480.46 g/mol. Its IUPAC name is N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide
PubChem CID2308943
Molecular FormulaC24H25N4O5P
Molecular Weight480.46 g/mol
Exact Mass480.16
IUPAC NameN-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide
SMILESCCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ncccn1)c1ccccc1
InChIInChI=1S/C24H25N4O5P/c1-3-32-34(31,33-4-2)21(18-12-7-5-8-13-18)20(23(30)28-24-25-16-11-17-26-24)27-22(29)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3,(H,27,29)(H,25,26,28,30)/b21-20-
InChIKeyBJPDAPYBJPBFED-MRCUWXFGSA-N
XLogP4.48
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[2-chloro-4-(trifluoromethyl)anilino]-1-diethoxyphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6185614
N-[(Z)-1-diethoxyphosphoryl-3-morpholin-4-yl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6104632
(E)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
CID 11863428
(Z)-2-benzamido-3-[ethoxy(phenyl)phosphoryl]-3-phenylprop-2-enoic acid
CID 2053046
N-pyrimidin-2-ylbenzamide
CID 638481
N-pyrimidin-2-ylbenzamide;silver
CID 175574792
(Z)-2-diethoxyphosphoryl-1-ethoxy-2-phenylethenol
CID 134873610
N-[(Z)-1-diethoxyphosphoryl-2-piperidin-1-ylethenyl]benzamide
CID 2829765
(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
CID 162326925
N-diethoxyphosphinothioylbenzamide
CID 131847254
N-[(Z)-3-(4-chloroanilino)-1-diphenylphosphoryl-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 3090329
N-[(E)-[diethoxyphosphoryl(phenyl)methylidene]amino]-2-hydroxybenzamide
CID 6898837

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide (CID 2308943) is N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide is CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ncccn1)c1ccccc1.
What is the InChIKey of N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide?
The InChIKey is BJPDAPYBJPBFED-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H25N4O5P/c1-3-32-34(31,33-4-2)21(18-12-7-5-8-13-18)20(23(30)28-24-25-16-11-17-26-24)27-22(29)19-14-9-6-10-15-19/h5-17H,3-4H2,1-2H3,(H,27,29)(H,25,26,28,30)/b21-20-.
What are the key properties of N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide?
N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide has a molecular weight of 480.46 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-diethoxyphosphoryl-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 2308943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).