lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide

C25H25FLiN4O5+ — CID 143602045

IUPAClithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
SMILES[H]/[O+]=C(\O)CN(Cc1cc(C(=O)[N-]Cc2ccc(F)c(C)c2)ncn1)[C@@H](C)c1ccc(C(=O)O)cc1.[Li+]
InChIInChI=1S/C25H25FN4O5.Li/c1-15-9-17(3-8-21(15)26)11-27-24(33)22-10-20(28-14-29-22)12-30(13-23(31)32)16(2)18-4-6-19(7-5-18)25(34)35;/h3-10,14,16H,11-13H2,1-2H3,(H3,27,31,32,33,34,35);/q;+1/t16-;/m0./s1
InChIKeyPIHFWTUWWQUOMW-NTISSMGPSA-N
MW487.44 g/mol
LogP0.96
Rot. Bonds10

About lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide

lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide (PubChem CID 143602045) has the molecular formula C25H25FLiN4O5+ and a molecular weight of 487.44 g/mol. Its IUPAC name is lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide.

Molecular Properties

Compound Namelithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
PubChem CID143602045
Molecular FormulaC25H25FLiN4O5+
Molecular Weight487.44 g/mol
Exact Mass487.20
IUPAC Namelithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
SMILES[H]/[O+]=C(\O)CN(Cc1cc(C(=O)[N-]Cc2ccc(F)c(C)c2)ncn1)[C@@H](C)c1ccc(C(=O)O)cc1.[Li+]
InChIInChI=1S/C25H25FN4O5.Li/c1-15-9-17(3-8-21(15)26)11-27-24(33)22-10-20(28-14-29-22)12-30(13-23(31)32)16(2)18-4-6-19(7-5-18)25(34)35;/h3-10,14,16H,11-13H2,1-2H3,(H3,27,31,32,33,34,35);/q;+1/t16-;/m0./s1
InChIKeyPIHFWTUWWQUOMW-NTISSMGPSA-N
XLogP0.96
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide with MolForge

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Related Compounds

4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
lithium [6-[[carboxymethyl-[(4-carboxy-3-methylphenyl)methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
CID 143602061
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
4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70308730
2-[[(1S)-1-(4-acetylphenyl)ethyl]-[[6-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid
CID 71123224
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
(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
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
4-[(1R)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 25054575

Frequently Asked Questions

What is the IUPAC name of lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The IUPAC name of lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide (CID 143602045) is lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide.
What is the SMILES notation for lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The canonical SMILES for lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide is [H]/[O+]=C(\O)CN(Cc1cc(C(=O)[N-]Cc2ccc(F)c(C)c2)ncn1)[C@@H](C)c1ccc(C(=O)O)cc1.[Li+].
What is the InChIKey of lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
The InChIKey is PIHFWTUWWQUOMW-NTISSMGPSA-N. The full InChI is InChI=1S/C25H25FN4O5.Li/c1-15-9-17(3-8-21(15)26)11-27-24(33)22-10-20(28-14-29-22)12-30(13-23(31)32)16(2)18-4-6-19(7-5-18)25(34)35;/h3-10,14,16H,11-13H2,1-2H3,(H3,27,31,32,33,34,35);/q;+1/t16-;/m0./s1.
What are the key properties of lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide?
lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide has a molecular weight of 487.44 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide is sourced from PubChem (CID 143602045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).