[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate

C22H20N4O5 — CID 145057835

IUPAC[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
SMILESCCC(=O)ONC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H20N4O5/c1-2-17(27)31-26-22(30)19-23-13-16(21(29)25-19)20(28)24-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,24,28)(H,26,30)(H,23,25,29)
InChIKeyZKYSCCJMHVFGCP-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.89
Rot. Bonds6

About [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate

[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate (PubChem CID 145057835) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate.

Molecular Properties

Compound Name[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
PubChem CID145057835
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
SMILESCCC(=O)ONC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H20N4O5/c1-2-17(27)31-26-22(30)19-23-13-16(21(29)25-19)20(28)24-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,24,28)(H,26,30)(H,23,25,29)
InChIKeyZKYSCCJMHVFGCP-UHFFFAOYSA-N
XLogP1.89
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-N-benzhydryl-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 90341537
ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
CID 121276613
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 129057663
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159834093
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
CID 71533348
5-[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidin-2-yl]-2-hydroxy-2-methyl-5-oxopentanoic acid
CID 148748647
N-benzhydryl-2-(nitrosomethyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 123951022
N-benzhydryl-2-formyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 89464424
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
N-benzhydryl-6-oxo-2-(5-oxo-1,3-oxazolidine-3-carbonyl)-1H-pyrimidine-5-carboxamide
CID 121269613
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 [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate?
The IUPAC name of [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate (CID 145057835) is [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate.
What is the SMILES notation for [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate?
The canonical SMILES for [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate is CCC(=O)ONC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate?
The InChIKey is ZKYSCCJMHVFGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-17(27)31-26-22(30)19-23-13-16(21(29)25-19)20(28)24-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2H2,1H3,(H,24,28)(H,26,30)(H,23,25,29).
What are the key properties of [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate?
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate has a molecular weight of 420.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate is sourced from PubChem (CID 145057835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).