calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate

C12H10CaN2O3 — CID 139595313

IUPACcalcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate
SMILESCCC1(c2ccccc2)C(=O)N=C([O-])N=C1[O-].[Ca+2]
InChIInChI=1S/C12H12N2O3.Ca/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+2/p-2
InChIKeyHUHBZVDRPSZCCS-UHFFFAOYSA-L
MW270.30 g/mol
LogP-1.03
Rot. Bonds2

About calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate

calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate (PubChem CID 139595313) has the molecular formula C12H10CaN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate.

Molecular Properties

Compound Namecalcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate
PubChem CID139595313
Molecular FormulaC12H10CaN2O3
Molecular Weight270.30 g/mol
Exact Mass270.03
IUPAC Namecalcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate
SMILESCCC1(c2ccccc2)C(=O)N=C([O-])N=C1[O-].[Ca+2]
InChIInChI=1S/C12H12N2O3.Ca/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+2/p-2
InChIKeyHUHBZVDRPSZCCS-UHFFFAOYSA-L
XLogP-1.03
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate?
The IUPAC name of calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate (CID 139595313) is calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate.
What is the SMILES notation for calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate?
The canonical SMILES for calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate is CCC1(c2ccccc2)C(=O)N=C([O-])N=C1[O-].[Ca+2].
What is the InChIKey of calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate?
The InChIKey is HUHBZVDRPSZCCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H12N2O3.Ca/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+2/p-2.
What are the key properties of calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate?
calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate has a molecular weight of 270.30 g/mol, XLogP of -1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 5-ethyl-6-oxo-5-phenylpyrimidine-2,4-diolate is sourced from PubChem (CID 139595313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).