lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide

C33H41ClLiN12NaO8 — CID 159345867

IUPAClithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide
SMILESC.C1CCOC1.CCOC(=O)c1cc(-n2ccnc2)ncn1.CCOC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-n2ccnc2)ncn1.[H-].[Li+].[Na+].[OH-].c1c[nH]cn1
InChIInChI=1S/C10H10N4O2.C8H6N4O2.C7H7ClN2O2.C4H8O.C3H4N2.CH4.Li.Na.H2O.H/c1-2-16-10(15)8-5-9(13-6-12-8)14-4-3-11-7-14;13-8(14)6-3-7(11-4-10-6)12-2-1-9-5-12;1-2-12-7(11)5-3-6(8)10-4-9-5;1-2-4-5-3-1;1-2-5-3-4-1;;;;;/h3-7H,2H2,1H3;1-5H,(H,13,14);3-4H,2H2,1H3;1-4H2;1-3H,(H,4,5);1H4;;;1H2;/q;;;;;;2*+1;;-1/p-1
InChIKeyCYMWVZSEIPHGNB-UHFFFAOYSA-M
MW799.15 g/mol
LogP-1.71
Rot. Bonds7

About lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide

lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide (PubChem CID 159345867) has the molecular formula C33H41ClLiN12NaO8 and a molecular weight of 799.15 g/mol. Its IUPAC name is lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide.

Molecular Properties

Compound Namelithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide
PubChem CID159345867
Molecular FormulaC33H41ClLiN12NaO8
Molecular Weight799.15 g/mol
Exact Mass798.29
IUPAC Namelithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide
SMILESC.C1CCOC1.CCOC(=O)c1cc(-n2ccnc2)ncn1.CCOC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-n2ccnc2)ncn1.[H-].[Li+].[Na+].[OH-].c1c[nH]cn1
InChIInChI=1S/C10H10N4O2.C8H6N4O2.C7H7ClN2O2.C4H8O.C3H4N2.CH4.Li.Na.H2O.H/c1-2-16-10(15)8-5-9(13-6-12-8)14-4-3-11-7-14;13-8(14)6-3-7(11-4-10-6)12-2-1-9-5-12;1-2-12-7(11)5-3-6(8)10-4-9-5;1-2-4-5-3-1;1-2-5-3-4-1;;;;;/h3-7H,2H2,1H3;1-5H,(H,13,14);3-4H,2H2,1H3;1-4H2;1-3H,(H,4,5);1H4;;;1H2;/q;;;;;;2*+1;;-1/p-1
InChIKeyCYMWVZSEIPHGNB-UHFFFAOYSA-M
XLogP-1.71
TPSA270.79 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.15
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide 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

ethyl 5-ethyl-6-imidazol-1-ylpyridazine-3-carboxylate
CID 167661116
4-ethyl-1-(6-imidazol-1-ylpyrimidin-4-yl)-4-methylazepane
CID 91644181
ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135741928
ethyl 7-chloro-5-morpholin-4-ylimidazo[1,2-c]pyrimidine-2-carboxylate
CID 118992766
3-ethyl-4-imidazol-1-ylbenzoic acid
CID 84681695
(3,4-dimethylphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699139
ethyl 4,5-diethylpyridine-2-carboxylate
CID 144863109
ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate
CID 139444570
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
(3R)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95366508
(4-butoxyphenyl)-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699575
4-chloro-6-pyrazol-1-ylpyrimidine;2,4-di(imidazol-1-yl)pyrimidine;4,6-di(imidazol-1-yl)pyrimidine;2,4-di(pyrazol-1-yl)pyrimidine;4,6-di(pyrazol-1-yl)pyrimidine
CID 159833380

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide?
The IUPAC name of lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide (CID 159345867) is lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide.
What is the SMILES notation for lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide?
The canonical SMILES for lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide is C.C1CCOC1.CCOC(=O)c1cc(-n2ccnc2)ncn1.CCOC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-n2ccnc2)ncn1.[H-].[Li+].[Na+].[OH-].c1c[nH]cn1.
What is the InChIKey of lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide?
The InChIKey is CYMWVZSEIPHGNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N4O2.C8H6N4O2.C7H7ClN2O2.C4H8O.C3H4N2.CH4.Li.Na.H2O.H/c1-2-16-10(15)8-5-9(13-6-12-8)14-4-3-11-7-14;13-8(14)6-3-7(11-4-10-6)12-2-1-9-5-12;1-2-12-7(11)5-3-6(8)10-4-9-5;1-2-4-5-3-1;1-2-5-3-4-1;;;;;/h3-7H,2H2,1H3;1-5H,(H,13,14);3-4H,2H2,1H3;1-4H2;1-3H,(H,4,5);1H4;;;1H2;/q;;;;;;2*+1;;-1/p-1.
What are the key properties of lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide?
lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide has a molecular weight of 799.15 g/mol, XLogP of -1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-imidazol-1-ylpyrimidine-4-carboxylate;hydride;1H-imidazole;6-imidazol-1-ylpyrimidine-4-carboxylic acid;methane;oxolane;hydroxide is sourced from PubChem (CID 159345867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).