lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide

C19H19LiN4O5 — CID 161319278

IUPAClithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide
SMILESCn1c(=O)c2c(-c3cccc(C#N)c3)n(CCCC(=O)O)cc2n(C)c1=O.[Li+].[OH-]
InChIInChI=1S/C19H18N4O4.Li.H2O/c1-21-14-11-23(8-4-7-15(24)25)17(13-6-3-5-12(9-13)10-20)16(14)18(26)22(2)19(21)27;;/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,24,25);;1H2/q;+1;/p-1
InChIKeyVJXPJPWPQJSVPE-UHFFFAOYSA-M
MW390.33 g/mol
LogP-1.73
Rot. Bonds5

About lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide

lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide (PubChem CID 161319278) has the molecular formula C19H19LiN4O5 and a molecular weight of 390.33 g/mol. Its IUPAC name is lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide.

Molecular Properties

Compound Namelithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide
PubChem CID161319278
Molecular FormulaC19H19LiN4O5
Molecular Weight390.33 g/mol
Exact Mass390.15
IUPAC Namelithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide
SMILESCn1c(=O)c2c(-c3cccc(C#N)c3)n(CCCC(=O)O)cc2n(C)c1=O.[Li+].[OH-]
InChIInChI=1S/C19H18N4O4.Li.H2O/c1-21-14-11-23(8-4-7-15(24)25)17(13-6-3-5-12(9-13)10-20)16(14)18(26)22(2)19(21)27;;/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,24,25);;1H2/q;+1;/p-1
InChIKeyVJXPJPWPQJSVPE-UHFFFAOYSA-M
XLogP-1.73
TPSA140.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide?
The IUPAC name of lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide (CID 161319278) is lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide.
What is the SMILES notation for lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide?
The canonical SMILES for lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide is Cn1c(=O)c2c(-c3cccc(C#N)c3)n(CCCC(=O)O)cc2n(C)c1=O.[Li+].[OH-].
What is the InChIKey of lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide?
The InChIKey is VJXPJPWPQJSVPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18N4O4.Li.H2O/c1-21-14-11-23(8-4-7-15(24)25)17(13-6-3-5-12(9-13)10-20)16(14)18(26)22(2)19(21)27;;/h3,5-6,9,11H,4,7-8H2,1-2H3,(H,24,25);;1H2/q;+1;/p-1.
What are the key properties of lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide?
lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide has a molecular weight of 390.33 g/mol, XLogP of -1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[5-(3-cyanophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]butanoic acid;hydroxide is sourced from PubChem (CID 161319278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).