4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)

C24H36CaN4O6 — CID 53472071

IUPAC—
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.[Ca]
InChIInChI=1S/2C12H18N2O3.Ca/c2*1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h2*5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);
InChIKeyFTWGBYVYEJVLJR-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.32
Rot. Bonds10

About 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)

4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1) (PubChem CID 53472071) has the molecular formula C24H36CaN4O6 and a molecular weight of 516.65 g/mol.

Molecular Properties

Compound Name4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)
PubChem CID53472071
Molecular FormulaC24H36CaN4O6
Molecular Weight516.65 g/mol
Exact Mass516.23
IUPAC Name—
SMILESC=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.[Ca]
InChIInChI=1S/2C12H18N2O3.Ca/c2*1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h2*5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);
InChIKeyFTWGBYVYEJVLJR-UHFFFAOYSA-N
XLogP2.32
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)?
The IUPAC name of 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1) (CID 53472071) is not available.
What is the SMILES notation for 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)?
The canonical SMILES for 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1) is C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O.[Ca].
What is the InChIKey of 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)?
The InChIKey is FTWGBYVYEJVLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H18N2O3.Ca/c2*1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h2*5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);.
What are the key properties of 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1)?
4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1) has a molecular weight of 516.65 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-Dihydroxy-5-(pentan-2-yl)-5-(prop-2-en-1-yl)pyrimidin-2(5H)-one--calcium (2/1) is sourced from PubChem (CID 53472071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).