magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate

C28H28Cl2MgN4O8 — CID 161056174

IUPACmagnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate
SMILESCOc1nc(C(=O)[O-])nc(C)c1Cc1ccccc1Cl.COc1nc(C(=O)[O-])nc(C)c1Cc1ccccc1Cl.O.O.[Mg+2]
InChIInChI=1S/2C14H13ClN2O3.Mg.2H2O/c2*1-8-10(7-9-5-3-4-6-11(9)15)13(20-2)17-12(16-8)14(18)19;;;/h2*3-6H,7H2,1-2H3,(H,18,19);;2*1H2/q;;+2;;/p-2
InChIKeyHLDJZJYITIFCLU-UHFFFAOYSA-L
MW643.76 g/mol
LogP0.77
Rot. Bonds8

About magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate

magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate (PubChem CID 161056174) has the molecular formula C28H28Cl2MgN4O8 and a molecular weight of 643.76 g/mol. Its IUPAC name is magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate.

Molecular Properties

Compound Namemagnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate
PubChem CID161056174
Molecular FormulaC28H28Cl2MgN4O8
Molecular Weight643.76 g/mol
Exact Mass642.11
IUPAC Namemagnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate
SMILESCOc1nc(C(=O)[O-])nc(C)c1Cc1ccccc1Cl.COc1nc(C(=O)[O-])nc(C)c1Cc1ccccc1Cl.O.O.[Mg+2]
InChIInChI=1S/2C14H13ClN2O3.Mg.2H2O/c2*1-8-10(7-9-5-3-4-6-11(9)15)13(20-2)17-12(16-8)14(18)19;;;/h2*3-6H,7H2,1-2H3,(H,18,19);;2*1H2/q;;+2;;/p-2
InChIKeyHLDJZJYITIFCLU-UHFFFAOYSA-L
XLogP0.77
TPSA213.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.76
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;2-methylpropan-2-amine
CID 158447088
5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol
CID 157073818
5-[(2-chlorophenyl)methyl]-4-methyl-6-(methylamino)pyrimidine-2-carboxylic acid
CID 142395221
4,5-bis[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid
CID 142395274
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetate
CID 4640838
5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135475132
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine
CID 142395285
6-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 17027570
5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid
CID 142395284
4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 46131267
2-(2-chlorophenyl)-1-(3-methoxypyrazin-2-yl)ethanone
CID 113421495

Frequently Asked Questions

What is the IUPAC name of magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate?
The IUPAC name of magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate (CID 161056174) is magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate.
What is the SMILES notation for magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate?
The canonical SMILES for magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate is COc1nc(C(=O)[O-])nc(C)c1Cc1ccccc1Cl.COc1nc(C(=O)[O-])nc(C)c1Cc1ccccc1Cl.O.O.[Mg+2].
What is the InChIKey of magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate?
The InChIKey is HLDJZJYITIFCLU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H13ClN2O3.Mg.2H2O/c2*1-8-10(7-9-5-3-4-6-11(9)15)13(20-2)17-12(16-8)14(18)19;;;/h2*3-6H,7H2,1-2H3,(H,18,19);;2*1H2/q;;+2;;/p-2.
What are the key properties of magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate?
magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate has a molecular weight of 643.76 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate is sourced from PubChem (CID 161056174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).