lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide

C34H41LiN12O5 — CID 161189520

About lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide

lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide (PubChem CID 161189520) has the molecular formula C34H41LiN12O5 and a molecular weight of 704.72 g/mol. Its IUPAC name is lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide
• PubChem CID: 161189520
• Molecular Formula: C34H41LiN12O5
• Molecular Weight: 704.72 g/mol
• Exact Mass: 704.35
• IUPAC Name: lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide
• SMILES: CCOC(=O)Cn1cc(-c2nc(-n3ccnc3)nc(C)c2C(C)C)cn1.Cc1nc(-n2ccnc2)nc(-c2cnn(CC(=O)O)c2)c1C(C)C.[Li+].[OH-]
• InChI: InChI=1S/C18H22N6O2.C16H18N6O2.Li.H2O/c1-5-26-15(25)10-24-9-14(8-20-24)17-16(12(2)3)13(4)21-18(22-17)23-7-6-19-11-23;1-10(2)14-11(3)19-16(21-5-4-17-9-21)20-15(14)12-6-18-22(7-12)8-13(23)24;;/h6-9,11-12H,5,10H2,1-4H3;4-7,9-10H,8H2,1-3H3,(H,23,24);;1H2/q;;+1;/p-1
• InChIKey: UTNJTWCYYVWNSU-UHFFFAOYSA-M
• XLogP: 1.39
• TPSA: 216.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.72
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide?

The IUPAC name of lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide (CID 161189520) is lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide.

What is the SMILES notation for lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide?

The canonical SMILES for lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide is CCOC(=O)Cn1cc(-c2nc(-n3ccnc3)nc(C)c2C(C)C)cn1.Cc1nc(-n2ccnc2)nc(-c2cnn(CC(=O)O)c2)c1C(C)C.[Li+].[OH-].

What is the InChIKey of lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide?

The InChIKey is UTNJTWCYYVWNSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N6O2.C16H18N6O2.Li.H2O/c1-5-26-15(25)10-24-9-14(8-20-24)17-16(12(2)3)13(4)21-18(22-17)23-7-6-19-11-23;1-10(2)14-11(3)19-16(21-5-4-17-9-21)20-15(14)12-6-18-22(7-12)8-13(23)24;;/h6-9,11-12H,5,10H2,1-4H3;4-7,9-10H,8H2,1-3H3,(H,23,24);;1H2/q;;+1;/p-1.

What are the key properties of lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide?

lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide has a molecular weight of 704.72 g/mol, XLogP of 1.39, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetate;2-[4-(2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidin-4-yl)pyrazol-1-yl]acetic acid;hydroxide is sourced from PubChem (CID 161189520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).