calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)

C10H6CaN4O8 — CID 170922934

IUPACcalcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)
SMILESO=C1CC(C(=O)[O-])=NC(=O)N1.O=C1CC(C(=O)[O-])=NC(=O)N1.[Ca+2]
InChIInChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H2,(H,9,10)(H,7,8,11);/q;;+2/p-2
InChIKeyMGQPKUPXGJDIAI-UHFFFAOYSA-L
MW350.26 g/mol
LogP-4.75
Rot. Bonds2

About calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)

calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate) (PubChem CID 170922934) has the molecular formula C10H6CaN4O8 and a molecular weight of 350.26 g/mol. Its IUPAC name is calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate).

Molecular Properties

Compound Namecalcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)
PubChem CID170922934
Molecular FormulaC10H6CaN4O8
Molecular Weight350.26 g/mol
Exact Mass349.98
IUPAC Namecalcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)
SMILESO=C1CC(C(=O)[O-])=NC(=O)N1.O=C1CC(C(=O)[O-])=NC(=O)N1.[Ca+2]
InChIInChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H2,(H,9,10)(H,7,8,11);/q;;+2/p-2
InChIKeyMGQPKUPXGJDIAI-UHFFFAOYSA-L
XLogP-4.75
TPSA197.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-4.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)?
The IUPAC name of calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate) (CID 170922934) is calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate).
What is the SMILES notation for calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)?
The canonical SMILES for calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate) is O=C1CC(C(=O)[O-])=NC(=O)N1.O=C1CC(C(=O)[O-])=NC(=O)N1.[Ca+2].
What is the InChIKey of calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)?
The InChIKey is MGQPKUPXGJDIAI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H4N2O4.Ca/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H2,(H,9,10)(H,7,8,11);/q;;+2/p-2.
What are the key properties of calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate)?
calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate) has a molecular weight of 350.26 g/mol, XLogP of -4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2,6-dioxo-5H-pyrimidine-4-carboxylate) is sourced from PubChem (CID 170922934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).