4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid

C24H23FN4O5 — CID 25004265

IUPAC4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C24H23FN4O5/c1-15-8-17(4-7-20(15)25)10-26-23(32)21-9-19(27-14-28-21)12-29(13-22(30)31)11-16-2-5-18(6-3-16)24(33)34/h2-9,14H,10-13H2,1H3,(H,26,32)(H,30,31)(H,33,34)
InChIKeyVYWADKPXNDVTEW-UHFFFAOYSA-N
MW466.47 g/mol
LogP2.64
Rot. Bonds10

About 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid

4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid (PubChem CID 25004265) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid
PubChem CID25004265
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C24H23FN4O5/c1-15-8-17(4-7-20(15)25)10-26-23(32)21-9-19(27-14-28-21)12-29(13-22(30)31)11-16-2-5-18(6-3-16)24(33)34/h2-9,14H,10-13H2,1H3,(H,26,32)(H,30,31)(H,33,34)
InChIKeyVYWADKPXNDVTEW-UHFFFAOYSA-N
XLogP2.64
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid (CID 25004265) is 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)Cc3ccc(C(=O)O)cc3)ncn2)ccc1F.
What is the InChIKey of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid?
The InChIKey is VYWADKPXNDVTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-15-8-17(4-7-20(15)25)10-26-23(32)21-9-19(27-14-28-21)12-29(13-22(30)31)11-16-2-5-18(6-3-16)24(33)34/h2-9,14H,10-13H2,1H3,(H,26,32)(H,30,31)(H,33,34).
What are the key properties of 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid?
4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 466.47 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 25004265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).