lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide

C25H24FLiN4O5 — CID 143602061

IUPAClithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
SMILESCc1cc(C[N-]C(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)c(C)c3)ncn2)ccc1F.[Li+]
InChIInChI=1S/C25H25FN4O5.Li/c1-15-7-18(3-5-20(15)25(34)35)11-30(13-23(31)32)12-19-9-22(29-14-28-19)24(33)27-10-17-4-6-21(26)16(2)8-17;/h3-9,14H,10-13H2,1-2H3,(H3,27,31,32,33,34,35);/q;+1/p-1
InChIKeyCGBHKTDIPWEPOL-UHFFFAOYSA-M
MW486.43 g/mol
LogP0.74
Rot. Bonds10

About lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide

lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide (PubChem CID 143602061) has the molecular formula C25H24FLiN4O5 and a molecular weight of 486.43 g/mol. Its IUPAC name is lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide.

Molecular Properties

Compound Namelithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
PubChem CID143602061
Molecular FormulaC25H24FLiN4O5
Molecular Weight486.43 g/mol
Exact Mass486.19
IUPAC Namelithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
SMILESCc1cc(C[N-]C(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)c(C)c3)ncn2)ccc1F.[Li+]
InChIInChI=1S/C25H25FN4O5.Li/c1-15-7-18(3-5-20(15)25(34)35)11-30(13-23(31)32)12-19-9-22(29-14-28-19)24(33)27-10-17-4-6-21(26)16(2)8-17;/h3-9,14H,10-13H2,1-2H3,(H3,27,31,32,33,34,35);/q;+1/p-1
InChIKeyCGBHKTDIPWEPOL-UHFFFAOYSA-M
XLogP0.74
TPSA134.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide with MolForge

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Related Compounds

lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
CID 143601878
lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
CID 143602045
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123282
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70308730
2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075

Frequently Asked Questions

What is the IUPAC name of lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The IUPAC name of lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide (CID 143602061) is lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide.
What is the SMILES notation for lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The canonical SMILES for lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide is Cc1cc(C[N-]C(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)c(C)c3)ncn2)ccc1F.[Li+].
What is the InChIKey of lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The InChIKey is CGBHKTDIPWEPOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25FN4O5.Li/c1-15-7-18(3-5-20(15)25(34)35)11-30(13-23(31)32)12-19-9-22(29-14-28-19)24(33)27-10-17-4-6-21(26)16(2)8-17;/h3-9,14H,10-13H2,1-2H3,(H3,27,31,32,33,34,35);/q;+1/p-1.
What are the key properties of lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide has a molecular weight of 486.43 g/mol, XLogP of 0.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide is sourced from PubChem (CID 143602061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).