2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid

C16H16FN3O3 — CID 166284679

IUPAC2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid
SMILESCc1ccnc(C(C)NC(=O)Cc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C16H16FN3O3/c1-9-5-6-18-15(19-9)10(2)20-14(21)8-11-3-4-12(16(22)23)13(17)7-11/h3-7,10H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRVWCHFFIXZLURI-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.04
Rot. Bonds5

About 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid

2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid (PubChem CID 166284679) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid
PubChem CID166284679
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid
SMILESCc1ccnc(C(C)NC(=O)Cc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C16H16FN3O3/c1-9-5-6-18-15(19-9)10(2)20-14(21)8-11-3-4-12(16(22)23)13(17)7-11/h3-7,10H,8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRVWCHFFIXZLURI-UHFFFAOYSA-N
XLogP2.04
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2-(3,4-difluorophenyl)acetamide
CID 97330343
2-fluoro-4-[2-[(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)amino]-2-oxoethyl]benzoic acid
CID 166284763
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 113319865
N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2-(4-hydroxyphenyl)acetamide
CID 75395364
N-[cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-2,4,5-trifluorobenzamide
CID 75395373
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 106699718
4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzoic acid
CID 106698232
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
2-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032944
N-[1-(4-methylpyrimidin-2-yl)ethyl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 138056888

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid (CID 166284679) is 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid is Cc1ccnc(C(C)NC(=O)Cc2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid?
The InChIKey is RVWCHFFIXZLURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-9-5-6-18-15(19-9)10(2)20-14(21)8-11-3-4-12(16(22)23)13(17)7-11/h3-7,10H,8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid?
2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid has a molecular weight of 317.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[1-(4-methylpyrimidin-2-yl)ethylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 166284679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).