N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide

C25H28N3O6P — CID 159834093

IUPACN-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCOP(=O)(CCC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)OCC
InChIInChI=1S/C25H28N3O6P/c1-3-33-35(32,34-4-2)16-15-21(29)23-26-17-20(25(31)28-23)24(30)27-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,27,30)(H,26,28,31)
InChIKeyNNVIJKGLLGWCCD-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.13
Rot. Bonds12

About N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide

N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 159834093) has the molecular formula C25H28N3O6P and a molecular weight of 497.49 g/mol. Its IUPAC name is N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID159834093
Molecular FormulaC25H28N3O6P
Molecular Weight497.49 g/mol
Exact Mass497.17
IUPAC NameN-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCCOP(=O)(CCC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)OCC
InChIInChI=1S/C25H28N3O6P/c1-3-33-35(32,34-4-2)16-15-21(29)23-26-17-20(25(31)28-23)24(30)27-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,27,30)(H,26,28,31)
InChIKeyNNVIJKGLLGWCCD-UHFFFAOYSA-N
XLogP4.13
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
CID 148748647
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 129057663
5-N-benzhydryl-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 90341537
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
CID 121276613
N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 89464424
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
CID 71533348
N-benzhydryl-6-oxo-2-(5-oxo-1,3-oxazolidine-3-carbonyl)-1H-pyrimidine-5-carboxamide
CID 121269613
N-[bis(4-fluorophenyl)methyl]-2-ethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 90346975
3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272870
3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272853

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 159834093) is N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide is CCOP(=O)(CCC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)OCC.
What is the InChIKey of N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NNVIJKGLLGWCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N3O6P/c1-3-33-35(32,34-4-2)16-15-21(29)23-26-17-20(25(31)28-23)24(30)27-22(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,3-4,15-16H2,1-2H3,(H,27,30)(H,26,28,31).
What are the key properties of N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 497.49 g/mol, XLogP of 4.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 159834093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).