2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid

C17H18FN3O3 — CID 122109658

IUPAC2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid
SMILESCc1ncc(C(=O)Nc2ccc(CC(=O)O)c(F)c2)c(C(C)C)n1
InChIInChI=1S/C17H18FN3O3/c1-9(2)16-13(8-19-10(3)20-16)17(24)21-12-5-4-11(6-15(22)23)14(18)7-12/h4-5,7-9H,6H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWTVQEHQQAVXOCL-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid

2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid (PubChem CID 122109658) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid
PubChem CID122109658
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid
SMILESCc1ncc(C(=O)Nc2ccc(CC(=O)O)c(F)c2)c(C(C)C)n1
InChIInChI=1S/C17H18FN3O3/c1-9(2)16-13(8-19-10(3)20-16)17(24)21-12-5-4-11(6-15(22)23)14(18)7-12/h4-5,7-9H,6H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyWTVQEHQQAVXOCL-UHFFFAOYSA-N
XLogP2.93
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-benzotriazol-5-yl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide
CID 138041314
2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109954
2-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109668
2-[3-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 120687319
2-[4-[(5-tert-butylpyridine-2-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109585
2-[4-[[5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-fluorophenyl]acetic acid
CID 122109666
2-[2-fluoro-4-(3-propan-2-yloxypropanoylamino)phenyl]acetic acid
CID 122110010
2-[4-[(3-cyclopentyl-2-methylpropanoyl)amino]-2-fluorophenyl]acetic acid
CID 122109861
2-[3-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120687818
3-(2-hydroxyphenyl)-2-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]propanoic acid
CID 138048370
5-[[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 120687786
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid (CID 122109658) is 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid is Cc1ncc(C(=O)Nc2ccc(CC(=O)O)c(F)c2)c(C(C)C)n1.
What is the InChIKey of 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid?
The InChIKey is WTVQEHQQAVXOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-9(2)16-13(8-19-10(3)20-16)17(24)21-12-5-4-11(6-15(22)23)14(18)7-12/h4-5,7-9H,6H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid?
2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid has a molecular weight of 331.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2-methyl-4-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 122109658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).