sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate

C12H17N2NaO3 — CID 23702657

IUPACsodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1([C@@H](C)CCC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1/t8-;/m0./s1
InChIKeyAXXJTNXVUHVOJW-QRPNPIFTSA-M
MW260.27 g/mol
LogP-2.64
Rot. Bonds5

About sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate

sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate (PubChem CID 23702657) has the molecular formula C12H17N2NaO3 and a molecular weight of 260.27 g/mol. Its IUPAC name is sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate
PubChem CID23702657
Molecular FormulaC12H17N2NaO3
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Namesodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate
SMILESC=CCC1([C@@H](C)CCC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1/t8-;/m0./s1
InChIKeyAXXJTNXVUHVOJW-QRPNPIFTSA-M
XLogP-2.64
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate?
The IUPAC name of sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate (CID 23702657) is sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate is C=CCC1([C@@H](C)CCC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate?
The InChIKey is AXXJTNXVUHVOJW-QRPNPIFTSA-M. The full InChI is InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1/t8-;/m0./s1.
What are the key properties of sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate?
sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate has a molecular weight of 260.27 g/mol, XLogP of -2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dioxo-5-[(2S)-pentan-2-yl]-5-prop-2-enyl-1H-pyrimidin-2-olate is sourced from PubChem (CID 23702657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).