sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C19H31N2NaO5 — CID 70524917

IUPACsodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESC=C(C)C(=O)OCCCC.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C8H14O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-4-5-6-10-8(9)7(2)3;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2,4-6H2,1,3H3;/q;;+1/p-1
InChIKeyCTDBINQWBHTUHD-UHFFFAOYSA-M
MW390.46 g/mol
LogP-0.90
Rot. Bonds8

About sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 70524917) has the molecular formula C19H31N2NaO5 and a molecular weight of 390.46 g/mol. Its IUPAC name is sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID70524917
Molecular FormulaC19H31N2NaO5
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Namesodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESC=C(C)C(=O)OCCCC.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3.C8H14O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-4-5-6-10-8(9)7(2)3;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2,4-6H2,1,3H3;/q;;+1/p-1
InChIKeyCTDBINQWBHTUHD-UHFFFAOYSA-M
XLogP-0.90
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
CID 90111498
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547

Frequently Asked Questions

What is the IUPAC name of sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 70524917) is sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is C=C(C)C(=O)OCCCC.CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is CTDBINQWBHTUHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C8H14O2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-4-5-6-10-8(9)7(2)3;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);2,4-6H2,1,3H3;/q;;+1/p-1.
What are the key properties of sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 390.46 g/mol, XLogP of -0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 70524917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).