3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C22H20N4O5 — CID 71538425

IUPAC3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H20N4O5/c27-17(28)11-12-23-22(31)19-24-13-16(21(30)26-19)20(29)25-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,18H,11-12H2,(H,23,31)(H,25,29)(H,27,28)(H,24,26,30)
InChIKeyDAEBKDLSEJEOPL-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.49
Rot. Bonds8

About 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 71538425) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID71538425
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H20N4O5/c27-17(28)11-12-23-22(31)19-24-13-16(21(30)26-19)20(29)25-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,18H,11-12H2,(H,23,31)(H,25,29)(H,27,28)(H,24,26,30)
InChIKeyDAEBKDLSEJEOPL-UHFFFAOYSA-N
XLogP1.49
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 71538425) is 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is DAEBKDLSEJEOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c27-17(28)11-12-23-22(31)19-24-13-16(21(30)26-19)20(29)25-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,18H,11-12H2,(H,23,31)(H,25,29)(H,27,28)(H,24,26,30).
What are the key properties of 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 420.43 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71538425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).