diethyl 2-(pyrimidine-5-carbonylamino)propanedioate

C12H15N3O5 — CID 104625967

IUPACdiethyl 2-(pyrimidine-5-carbonylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)c1cncnc1)C(=O)OCC
InChIInChI=1S/C12H15N3O5/c1-3-19-11(17)9(12(18)20-4-2)15-10(16)8-5-13-7-14-6-8/h5-7,9H,3-4H2,1-2H3,(H,15,16)
InChIKeyJKXMWUKGWOJWRF-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.30
Rot. Bonds6

About diethyl 2-(pyrimidine-5-carbonylamino)propanedioate

diethyl 2-(pyrimidine-5-carbonylamino)propanedioate (PubChem CID 104625967) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is diethyl 2-(pyrimidine-5-carbonylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(pyrimidine-5-carbonylamino)propanedioate
PubChem CID104625967
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Namediethyl 2-(pyrimidine-5-carbonylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)c1cncnc1)C(=O)OCC
InChIInChI=1S/C12H15N3O5/c1-3-19-11(17)9(12(18)20-4-2)15-10(16)8-5-13-7-14-6-8/h5-7,9H,3-4H2,1-2H3,(H,15,16)
InChIKeyJKXMWUKGWOJWRF-UHFFFAOYSA-N
XLogP-0.30
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
N-[(2R)-1-aminopropan-2-yl]pyrimidine-5-carboxamide
CID 102922368
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
N-(4-amino-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922915
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-(1-chloropropan-2-yl)pyrimidine-5-carboxamide
CID 102922755
(2R)-2-(pyrimidine-5-carbonylamino)propanoic acid
CID 102921462
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170
ethyl 2-[(5-fluoropyridine-3-carbonyl)amino]propanoate
CID 115694602
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
N'-ethylpyrimidine-5-carbohydrazide
CID 140545121

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(pyrimidine-5-carbonylamino)propanedioate?
The IUPAC name of diethyl 2-(pyrimidine-5-carbonylamino)propanedioate (CID 104625967) is diethyl 2-(pyrimidine-5-carbonylamino)propanedioate.
What is the SMILES notation for diethyl 2-(pyrimidine-5-carbonylamino)propanedioate?
The canonical SMILES for diethyl 2-(pyrimidine-5-carbonylamino)propanedioate is CCOC(=O)C(NC(=O)c1cncnc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(pyrimidine-5-carbonylamino)propanedioate?
The InChIKey is JKXMWUKGWOJWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-19-11(17)9(12(18)20-4-2)15-10(16)8-5-13-7-14-6-8/h5-7,9H,3-4H2,1-2H3,(H,15,16).
What are the key properties of diethyl 2-(pyrimidine-5-carbonylamino)propanedioate?
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate has a molecular weight of 281.27 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(pyrimidine-5-carbonylamino)propanedioate is sourced from PubChem (CID 104625967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).