N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide

C25H30N3O8P — CID 56969549

IUPACN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)c1ccc(OC)cc1
InChIInChI=1S/C25H30N3O8P/c1-6-34-37(30,35-7-2)24(17-12-14-18(31-3)15-13-17)28-23(29)19-10-8-9-11-20(19)36-25-26-21(32-4)16-22(27-25)33-5/h8-16,24H,6-7H2,1-5H3,(H,28,29)
InChIKeyRNIBBYZOUOADLL-UHFFFAOYSA-N
MW531.50 g/mol
LogP4.99
Rot. Bonds13

About N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide (PubChem CID 56969549) has the molecular formula C25H30N3O8P and a molecular weight of 531.50 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
PubChem CID56969549
Molecular FormulaC25H30N3O8P
Molecular Weight531.50 g/mol
Exact Mass531.18
IUPAC NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)c1ccc(OC)cc1
InChIInChI=1S/C25H30N3O8P/c1-6-34-37(30,35-7-2)24(17-12-14-18(31-3)15-13-17)28-23(29)19-10-8-9-11-20(19)36-25-26-21(32-4)16-22(27-25)33-5/h8-16,24H,6-7H2,1-5H3,(H,28,29)
InChIKeyRNIBBYZOUOADLL-UHFFFAOYSA-N
XLogP4.99
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 56969761
methyl (2R)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]propanoate
CID 20788772
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 3475258
diethyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pentanedioate
CID 3576006
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 20788759
2-(4,6-dimethoxypyrimidin-2-yl)oxy-N-[(2S)-1-(ethylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 20788818
methyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]pent-4-enoate
CID 20788800
prop-2-enyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-3-methylpentanoate
CID 20788816
tert-butyl (2S)-2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoyl]amino]-4-methylpentanoate
CID 20788796
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 71537025
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
N'-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzohydrazide
CID 4152975

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?
The IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide (CID 56969549) is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?
The canonical SMILES for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide is CCOP(=O)(OCC)C(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)c1ccc(OC)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?
The InChIKey is RNIBBYZOUOADLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O8P/c1-6-34-37(30,35-7-2)24(17-12-14-18(31-3)15-13-17)28-23(29)19-10-8-9-11-20(19)36-25-26-21(32-4)16-22(27-25)33-5/h8-16,24H,6-7H2,1-5H3,(H,28,29).
What are the key properties of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide has a molecular weight of 531.50 g/mol, XLogP of 4.99, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide is sourced from PubChem (CID 56969549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).