4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C22H18ClFN4O4 — CID 25006863

IUPAC4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClFN4O4/c1-12(14-3-5-15(6-4-14)22(31)32)28-21(30)19-9-18(26-11-27-19)20(29)25-10-13-2-7-17(24)16(23)8-13/h2-9,11-12H,10H2,1H3,(H,25,29)(H,28,30)(H,31,32)/t12-/m0/s1
InChIKeyBGOVKIIUCUJIIW-LBPRGKRZSA-N
MW456.86 g/mol
LogP3.39
Rot. Bonds7

About 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 25006863) has the molecular formula C22H18ClFN4O4 and a molecular weight of 456.86 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID25006863
Molecular FormulaC22H18ClFN4O4
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC Name4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClFN4O4/c1-12(14-3-5-15(6-4-14)22(31)32)28-21(30)19-9-18(26-11-27-19)20(29)25-10-13-2-7-17(24)16(23)8-13/h2-9,11-12H,10H2,1H3,(H,25,29)(H,28,30)(H,31,32)/t12-/m0/s1
InChIKeyBGOVKIIUCUJIIW-LBPRGKRZSA-N
XLogP3.39
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.86
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

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
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
4-[(1S)-1-[[6-[(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 143502187
4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58916888
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502248
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784346

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 25006863) is 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)ncn1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BGOVKIIUCUJIIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18ClFN4O4/c1-12(14-3-5-15(6-4-14)22(31)32)28-21(30)19-9-18(26-11-27-19)20(29)25-10-13-2-7-17(24)16(23)8-13/h2-9,11-12H,10H2,1H3,(H,25,29)(H,28,30)(H,31,32)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 456.86 g/mol, XLogP of 3.39, 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-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 25006863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).