lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate

C20H39LiN8O9 — CID 158390399

IUPAClithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
SMILESCCOC(=O)CCNC(=O)Nc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(NC(=O)NCCC(=O)O)n1.O.[H-].[H][H].[H][H].[H][H].[H][H].[Li+]
InChIInChI=1S/C11H16N4O4.C9H12N4O4.Li.H2O.4H2.H/c1-3-19-9(17)4-5-12-11(18)15-10-13-7(2)6-8(16)14-10;1-5-4-6(14)12-8(11-5)13-9(17)10-3-2-7(15)16;;;;;;;/h6H,3-5H2,1-2H3,(H3,12,13,14,15,16,18);4H,2-3H2,1H3,(H,15,16)(H3,10,11,12,13,14,17);;1H2;4*1H;/q;;+1;;;;;;-1
InChIKeyGMLPWGLGVCOQDN-UHFFFAOYSA-N
MW542.52 g/mol
LogP-2.90
Rot. Bonds9

About lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate

lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate (PubChem CID 158390399) has the molecular formula C20H39LiN8O9 and a molecular weight of 542.52 g/mol. Its IUPAC name is lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate.

Molecular Properties

Compound Namelithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
PubChem CID158390399
Molecular FormulaC20H39LiN8O9
Molecular Weight542.52 g/mol
Exact Mass542.30
IUPAC Namelithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
SMILESCCOC(=O)CCNC(=O)Nc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(NC(=O)NCCC(=O)O)n1.O.[H-].[H][H].[H][H].[H][H].[H][H].[Li+]
InChIInChI=1S/C11H16N4O4.C9H12N4O4.Li.H2O.4H2.H/c1-3-19-9(17)4-5-12-11(18)15-10-13-7(2)6-8(16)14-10;1-5-4-6(14)12-8(11-5)13-9(17)10-3-2-7(15)16;;;;;;;/h6H,3-5H2,1-2H3,(H3,12,13,14,15,16,18);4H,2-3H2,1H3,(H,15,16)(H3,10,11,12,13,14,17);;1H2;4*1H;/q;;+1;;;;;;-1
InChIKeyGMLPWGLGVCOQDN-UHFFFAOYSA-N
XLogP-2.90
TPSA268.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 5-2.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate?
The IUPAC name of lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate (CID 158390399) is lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate.
What is the SMILES notation for lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate?
The canonical SMILES for lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate is CCOC(=O)CCNC(=O)Nc1nc(C)cc(=O)[nH]1.Cc1cc(=O)[nH]c(NC(=O)NCCC(=O)O)n1.O.[H-].[H][H].[H][H].[H][H].[H][H].[Li+].
What is the InChIKey of lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate?
The InChIKey is GMLPWGLGVCOQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4.C9H12N4O4.Li.H2O.4H2.H/c1-3-19-9(17)4-5-12-11(18)15-10-13-7(2)6-8(16)14-10;1-5-4-6(14)12-8(11-5)13-9(17)10-3-2-7(15)16;;;;;;;/h6H,3-5H2,1-2H3,(H3,12,13,14,15,16,18);4H,2-3H2,1H3,(H,15,16)(H3,10,11,12,13,14,17);;1H2;4*1H;/q;;+1;;;;;;-1.
What are the key properties of lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate?
lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate has a molecular weight of 542.52 g/mol, XLogP of -2.90, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate is sourced from PubChem (CID 158390399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).