2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid

C16H15FN2O3 — CID 82170437

IUPAC2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid
SMILESCC(C)C(=O)c1cnc(Cc2ccccc2F)nc1C(=O)O
InChIInChI=1S/C16H15FN2O3/c1-9(2)15(20)11-8-18-13(19-14(11)16(21)22)7-10-5-3-4-6-12(10)17/h3-6,8-9H,7H2,1-2H3,(H,21,22)
InChIKeyXMXJLIHWYUDVIB-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.74
Rot. Bonds5

About 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid

2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid (PubChem CID 82170437) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid
PubChem CID82170437
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid
SMILESCC(C)C(=O)c1cnc(Cc2ccccc2F)nc1C(=O)O
InChIInChI=1S/C16H15FN2O3/c1-9(2)15(20)11-8-18-13(19-14(11)16(21)22)7-10-5-3-4-6-12(10)17/h3-6,8-9H,7H2,1-2H3,(H,21,22)
InChIKeyXMXJLIHWYUDVIB-UHFFFAOYSA-N
XLogP2.74
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[2-[(2-fluorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanol
CID 103431425
2-[(2-bromophenyl)methyl]-5-methylpyrimidine-4-carboxylic acid
CID 114244985
[4-ethyl-2-[(2-fluorophenyl)methyl]pyrimidin-5-yl]methanamine
CID 114206046
2-[(2-fluorophenyl)methoxy]-4-methylpyrimidine-5-carboxylic acid
CID 83181645
4-amino-2-[(2-methylphenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640956
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 82790349
N-[2-(2-fluorophenoxy)ethyl]-2-methylpropanamide
CID 110478459
N-[[2-[(2-fluorophenyl)methyl]pyrimidin-5-yl]methyl]ethanamine
CID 55113400
5-bromo-2-[(2-fluorophenyl)methyl]pyrimidin-4-amine
CID 66301820
N-[(2-fluorophenyl)methyl]-4-methyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 53080214
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82566740

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid (CID 82170437) is 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid is CC(C)C(=O)c1cnc(Cc2ccccc2F)nc1C(=O)O.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid?
The InChIKey is XMXJLIHWYUDVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-9(2)15(20)11-8-18-13(19-14(11)16(21)22)7-10-5-3-4-6-12(10)17/h3-6,8-9H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid?
2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-5-(2-methylpropanoyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82170437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).