5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide

C23H22N4O6 — CID 129057687

IUPAC5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
SMILESCOc1ccc(C(NC(=O)c2cnc(C(=O)NCC=O)[nH]c2=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22N4O6/c1-32-16-7-3-14(4-8-16)19(15-5-9-17(33-2)10-6-15)26-21(29)18-13-25-20(27-22(18)30)23(31)24-11-12-28/h3-10,12-13,19H,11H2,1-2H3,(H,24,31)(H,26,29)(H,25,27,30)
InChIKeyKLHNUBYLBXBAKL-UHFFFAOYSA-N
MW450.45 g/mol
LogP1.24
Rot. Bonds9

About 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide

5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide (PubChem CID 129057687) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
PubChem CID129057687
Molecular FormulaC23H22N4O6
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
SMILESCOc1ccc(C(NC(=O)c2cnc(C(=O)NCC=O)[nH]c2=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H22N4O6/c1-32-16-7-3-14(4-8-16)19(15-5-9-17(33-2)10-6-15)26-21(29)18-13-25-20(27-22(18)30)23(31)24-11-12-28/h3-10,12-13,19H,11H2,1-2H3,(H,24,31)(H,26,29)(H,25,27,30)
InChIKeyKLHNUBYLBXBAKL-UHFFFAOYSA-N
XLogP1.24
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272870
3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121277677
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72879148
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-(phenylmethoxymethyl)-1H-pyrimidine-5-carboxamide
CID 89463204
3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272853
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 129057663
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
CID 71533348
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
N-[bis(4-fluorophenyl)methyl]-2-ethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 90346975
ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
CID 121276613
hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium
CID 71537024
benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 145057831

Frequently Asked Questions

What is the IUPAC name of 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide?
The IUPAC name of 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide (CID 129057687) is 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide?
The canonical SMILES for 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide is COc1ccc(C(NC(=O)c2cnc(C(=O)NCC=O)[nH]c2=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide?
The InChIKey is KLHNUBYLBXBAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c1-32-16-7-3-14(4-8-16)19(15-5-9-17(33-2)10-6-15)26-21(29)18-13-25-20(27-22(18)30)23(31)24-11-12-28/h3-10,12-13,19H,11H2,1-2H3,(H,24,31)(H,26,29)(H,25,27,30).
What are the key properties of 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide?
5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide has a molecular weight of 450.45 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide is sourced from PubChem (CID 129057687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).