5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide

C24H27N4O5P — CID 129057663

IUPAC5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
SMILESCCOP(CNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)OCC
InChIInChI=1S/C24H27N4O5P/c1-3-32-34(33-4-2)16-26-24(31)21-25-15-19(23(30)28-21)22(29)27-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,3-4,16H2,1-2H3,(H,26,31)(H,27,29)(H,25,28,30)
InChIKeyVJUFEKONWWGCTN-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.36
Rot. Bonds11

About 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide

5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide (PubChem CID 129057663) has the molecular formula C24H27N4O5P and a molecular weight of 482.48 g/mol. Its IUPAC name is 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
PubChem CID129057663
Molecular FormulaC24H27N4O5P
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
SMILESCCOP(CNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)OCC
InChIInChI=1S/C24H27N4O5P/c1-3-32-34(33-4-2)16-26-24(31)21-25-15-19(23(30)28-21)22(29)27-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,3-4,16H2,1-2H3,(H,26,31)(H,27,29)(H,25,28,30)
InChIKeyVJUFEKONWWGCTN-UHFFFAOYSA-N
XLogP3.36
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
CID 121276613
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
CID 71533348
5-N-benzhydryl-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 90341537
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159834093
5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
CID 148748647
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
5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
CID 129057687
N-benzhydryl-6-oxo-2-(5-oxo-1,3-oxazolidine-3-carbonyl)-1H-pyrimidine-5-carboxamide
CID 121269613
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 89464424

Frequently Asked Questions

What is the IUPAC name of 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide?
The IUPAC name of 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide (CID 129057663) is 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide?
The canonical SMILES for 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide is CCOP(CNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1)OCC.
What is the InChIKey of 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide?
The InChIKey is VJUFEKONWWGCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N4O5P/c1-3-32-34(33-4-2)16-26-24(31)21-25-15-19(23(30)28-21)22(29)27-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15,20H,3-4,16H2,1-2H3,(H,26,31)(H,27,29)(H,25,28,30).
What are the key properties of 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide?
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide has a molecular weight of 482.48 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide is sourced from PubChem (CID 129057663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).