lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride

C22H22ClLiN2O4 — CID 175532892

IUPAClithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
SMILESCOc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccccc2Cl)n(C)c1=O.[H-].[Li+]
InChIInChI=1S/C22H21ClN2O4.Li.H/c1-13(20-24-18(22(27)28)19(29-3)21(26)25(20)2)17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)23;;/h4-13,17H,1-3H3,(H,27,28);;/q;+1;-1
InChIKeyHPDHASWRHKBXCT-UHFFFAOYSA-N
MW420.82 g/mol
LogP1.19
Rot. Bonds6

About lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride

lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride (PubChem CID 175532892) has the molecular formula C22H22ClLiN2O4 and a molecular weight of 420.82 g/mol. Its IUPAC name is lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
PubChem CID175532892
Molecular FormulaC22H22ClLiN2O4
Molecular Weight420.82 g/mol
Exact Mass420.14
IUPAC Namelithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride
SMILESCOc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccccc2Cl)n(C)c1=O.[H-].[Li+]
InChIInChI=1S/C22H21ClN2O4.Li.H/c1-13(20-24-18(22(27)28)19(29-3)21(26)25(20)2)17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)23;;/h4-13,17H,1-3H3,(H,27,28);;/q;+1;-1
InChIKeyHPDHASWRHKBXCT-UHFFFAOYSA-N
XLogP1.19
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride with MolForge

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Related Compounds

2-[1-(2-cyanophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 168986684
2-[(1R,2S)-1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170945519
2-[1-[2-cyano-4-(dimethylcarbamoyl)phenyl]-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 170945445
ethyl 2-[1-(2-chlorophenyl)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170944492
2-[[(2-chlorophenyl)-pyridin-2-ylmethyl]-methylamino]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
CID 155590488
2-[[(2-chlorophenyl)-phenylmethyl]-methylamino]-N-(2-iodophenyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 170646637
ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170944515
2-[(1S,2S)-1-(2-chlorophenyl)-1-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944873
sodium 2-(2,2-diphenylethyl)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170945515
2-[2-(4-formyl-5-methoxy-1-methyl-6-oxopyrimidin-2-yl)-1-(1-methylpyrazol-4-yl)propyl]benzonitrile
CID 166100327
ethyl 2-(benzhydrylamino)-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 155590458
2-[(1S,2R)-1-(2-chlorophenyl)-1-(5-methylpyrazin-2-yl)propan-2-yl]-5-hydroxy-1-methyl-N-(1,2-oxazol-4-yl)-6-oxopyrimidine-4-carboxamide
CID 170944321

Frequently Asked Questions

What is the IUPAC name of lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride?
The IUPAC name of lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride (CID 175532892) is lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride.
What is the SMILES notation for lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride?
The canonical SMILES for lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride is COc1c(C(=O)O)nc(C(C)C(c2ccccc2)c2ccccc2Cl)n(C)c1=O.[H-].[Li+].
What is the InChIKey of lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride?
The InChIKey is HPDHASWRHKBXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4.Li.H/c1-13(20-24-18(22(27)28)19(29-3)21(26)25(20)2)17(14-9-5-4-6-10-14)15-11-7-8-12-16(15)23;;/h4-13,17H,1-3H3,(H,27,28);;/q;+1;-1.
What are the key properties of lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride?
lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride has a molecular weight of 420.82 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[1-(2-chlorophenyl)-1-phenylpropan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylic acid;hydride is sourced from PubChem (CID 175532892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).