4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid

C25H25FN4O5 — CID 70306975

IUPAC4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C25H25FN4O5/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,(H,27,33)(H,31,32)(H,34,35)/t16-/m0/s1
InChIKeyPPMCNHPQGQZNID-INIZCTEOSA-N
MW480.50 g/mol
LogP3.20
Rot. Bonds10

About 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid

4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid (PubChem CID 70306975) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
PubChem CID70306975
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C25H25FN4O5/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,(H,27,33)(H,31,32)(H,34,35)/t16-/m0/s1
InChIKeyPPMCNHPQGQZNID-INIZCTEOSA-N
XLogP3.20
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

lithium [6-[[[(1S)-1-(4-carboxyphenyl)ethyl]-[[hydroxy(oxoniumylidene)methyl]methyl]amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
CID 143602045
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
(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
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
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-[(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
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid (CID 70306975) is 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid is Cc1cc(CNC(=O)c2cc(CN(CC(=O)O)[C@@H](C)c3ccc(C(=O)O)cc3)ncn2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid?
The InChIKey is PPMCNHPQGQZNID-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25FN4O5/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,(H,27,33)(H,31,32)(H,34,35)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid has a molecular weight of 480.50 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70306975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).