lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate

C35H45LiN6O6 — CID 165020856

IUPAClithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate
SMILESC.CCOC(=O)c1c(C)nc(-c2ccc(C3(C)CC3)cc2)nc1N.Cc1nc(-c2ccc(C3(C)CC3)cc2)nc(N)c1C(=O)O.O.[Li+].[OH-]
InChIInChI=1S/C18H21N3O2.C16H17N3O2.CH4.Li.2H2O/c1-4-23-17(22)14-11(2)20-16(21-15(14)19)12-5-7-13(8-6-12)18(3)9-10-18;1-9-12(15(20)21)13(17)19-14(18-9)10-3-5-11(6-4-10)16(2)7-8-16;;;;/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21);3-6H,7-8H2,1-2H3,(H,20,21)(H2,17,18,19);1H4;;2*1H2/q;;;+1;;/p-1
InChIKeyGYKIQDYPKAOAHJ-UHFFFAOYSA-M
MW652.72 g/mol
LogP2.68
Rot. Bonds7

About lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate

lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate (PubChem CID 165020856) has the molecular formula C35H45LiN6O6 and a molecular weight of 652.72 g/mol. Its IUPAC name is lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate
PubChem CID165020856
Molecular FormulaC35H45LiN6O6
Molecular Weight652.72 g/mol
Exact Mass652.36
IUPAC Namelithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate
SMILESC.CCOC(=O)c1c(C)nc(-c2ccc(C3(C)CC3)cc2)nc1N.Cc1nc(-c2ccc(C3(C)CC3)cc2)nc(N)c1C(=O)O.O.[Li+].[OH-]
InChIInChI=1S/C18H21N3O2.C16H17N3O2.CH4.Li.2H2O/c1-4-23-17(22)14-11(2)20-16(21-15(14)19)12-5-7-13(8-6-12)18(3)9-10-18;1-9-12(15(20)21)13(17)19-14(18-9)10-3-5-11(6-4-10)16(2)7-8-16;;;;/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21);3-6H,7-8H2,1-2H3,(H,20,21)(H2,17,18,19);1H4;;2*1H2/q;;;+1;;/p-1
InChIKeyGYKIQDYPKAOAHJ-UHFFFAOYSA-M
XLogP2.68
TPSA228.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.72
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate?
The IUPAC name of lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate (CID 165020856) is lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate.
What is the SMILES notation for lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate?
The canonical SMILES for lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate is C.CCOC(=O)c1c(C)nc(-c2ccc(C3(C)CC3)cc2)nc1N.Cc1nc(-c2ccc(C3(C)CC3)cc2)nc(N)c1C(=O)O.O.[Li+].[OH-].
What is the InChIKey of lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate?
The InChIKey is GYKIQDYPKAOAHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N3O2.C16H17N3O2.CH4.Li.2H2O/c1-4-23-17(22)14-11(2)20-16(21-15(14)19)12-5-7-13(8-6-12)18(3)9-10-18;1-9-12(15(20)21)13(17)19-14(18-9)10-3-5-11(6-4-10)16(2)7-8-16;;;;/h5-8H,4,9-10H2,1-3H3,(H2,19,20,21);3-6H,7-8H2,1-2H3,(H,20,21)(H2,17,18,19);1H4;;2*1H2/q;;;+1;;/p-1.
What are the key properties of lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate?
lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate has a molecular weight of 652.72 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylic acid;ethyl 4-amino-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate;methane;hydroxide;hydrate is sourced from PubChem (CID 165020856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).