sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C20H27N4NaO7 — CID 135351865

IUPACsodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.N#CCCC(CCC#N)(C(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C11H18N2O3.C9H10N2O4.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;10-5-1-3-9(7(12)13,8(14)15)4-2-6-11;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-4H2,(H,12,13)(H,14,15);/q;;+1/p-1
InChIKeyMCFZENGWMOPTLJ-UHFFFAOYSA-M
MW458.45 g/mol
LogP-2.05
Rot. Bonds10

About sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 135351865) has the molecular formula C20H27N4NaO7 and a molecular weight of 458.45 g/mol. Its IUPAC name is sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID135351865
Molecular FormulaC20H27N4NaO7
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Namesodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.N#CCCC(CCC#N)(C(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C11H18N2O3.C9H10N2O4.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;10-5-1-3-9(7(12)13,8(14)15)4-2-6-11;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-4H2,(H,12,13)(H,14,15);/q;;+1/p-1
InChIKeyMCFZENGWMOPTLJ-UHFFFAOYSA-M
XLogP-2.05
TPSA203.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
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CID 70363119
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;2-methylprop-2-enoic acid
CID 67062371
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67128297
sodium;ethyl acetate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67913359
sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70524917
sodium;4,5-dihydro-1,3-oxazole;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70292605
5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
CID 3867239
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
CID 90111498
sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703924

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 135351865) is sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.N#CCCC(CCC#N)(C(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is MCFZENGWMOPTLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C9H10N2O4.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;10-5-1-3-9(7(12)13,8(14)15)4-2-6-11;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-4H2,(H,12,13)(H,14,15);/q;;+1/p-1.
What are the key properties of sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 458.45 g/mol, XLogP of -2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-bis(2-cyanoethyl)propanedioic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 135351865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).