2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid

C16H15ClFN3O3 — CID 122109954

IUPAC2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)Nc2ccc(CC(=O)O)c(F)c2)n1
InChIInChI=1S/C16H15ClFN3O3/c1-8(2)15-19-7-11(17)14(21-15)16(24)20-10-4-3-9(5-13(22)23)12(18)6-10/h3-4,6-8H,5H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyXITJTQZOQOVGDZ-UHFFFAOYSA-N
MW351.77 g/mol
LogP3.27
Rot. Bonds5

About 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid

2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid (PubChem CID 122109954) has the molecular formula C16H15ClFN3O3 and a molecular weight of 351.77 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid
PubChem CID122109954
Molecular FormulaC16H15ClFN3O3
Molecular Weight351.77 g/mol
Exact Mass351.08
IUPAC Name2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)Nc2ccc(CC(=O)O)c(F)c2)n1
InChIInChI=1S/C16H15ClFN3O3/c1-8(2)15-19-7-11(17)14(21-15)16(24)20-10-4-3-9(5-13(22)23)12(18)6-10/h3-4,6-8H,5H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyXITJTQZOQOVGDZ-UHFFFAOYSA-N
XLogP3.27
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoylphenyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 136579417
5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 96565908
2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid
CID 122109658
N-(2-bromo-6-fluorophenyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 103741296
2-[4-[(5-tert-butylpyridine-2-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109585
5-chloro-N-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 71918090
N-(4-bromo-2-chlorophenyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 62022282
N-(2-aminoethyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119382250
3-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527054
N-(4-bromo-2-pyridinyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 102674171
5-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 82009834
5-chloro-N-pentan-3-yl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459112

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid (CID 122109954) is 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid is CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(CC(=O)O)c(F)c2)n1.
What is the InChIKey of 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid?
The InChIKey is XITJTQZOQOVGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O3/c1-8(2)15-19-7-11(17)14(21-15)16(24)20-10-4-3-9(5-13(22)23)12(18)6-10/h3-4,6-8H,5H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid?
2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid has a molecular weight of 351.77 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).