4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid

C24H23FN4O4 — CID 25007246

IUPAC4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C24H23FN4O4/c1-13-9-17(5-6-18(13)24(32)33)15(3)29-23(31)21-10-20(27-12-28-21)22(30)26-11-16-4-7-19(25)14(2)8-16/h4-10,12,15H,11H2,1-3H3,(H,26,30)(H,29,31)(H,32,33)/t15-/m0/s1
InChIKeyIFFFCRUGOIOGBG-HNNXBMFYSA-N
MW450.47 g/mol
LogP3.35
Rot. Bonds7

About 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25007246) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID25007246
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C24H23FN4O4/c1-13-9-17(5-6-18(13)24(32)33)15(3)29-23(31)21-10-20(27-12-28-21)22(30)26-11-16-4-7-19(25)14(2)8-16/h4-10,12,15H,11H2,1-3H3,(H,26,30)(H,29,31)(H,32,33)/t15-/m0/s1
InChIKeyIFFFCRUGOIOGBG-HNNXBMFYSA-N
XLogP3.35
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid with MolForge

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Related Compounds

ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
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-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58916888
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
4-[(1S)-1-[carboxymethyl-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-5-yl]methyl]amino]ethyl]-2-methylbenzoic acid
CID 70308730
4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502318
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
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-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid (CID 25007246) is 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)c(C)c3)ncn2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is IFFFCRUGOIOGBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-13-9-17(5-6-18(13)24(32)33)15(3)29-23(31)21-10-20(27-12-28-21)22(30)26-11-16-4-7-19(25)14(2)8-16/h4-10,12,15H,11H2,1-3H3,(H,26,30)(H,29,31)(H,32,33)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 450.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25007246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).