2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C15H14ClFN2O2 — CID 63038444

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(Cc2ccc(F)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-8(2)14-11(15(20)21)7-18-13(19-14)5-9-3-4-10(17)6-12(9)16/h3-4,6-8H,5H2,1-2H3,(H,20,21)
InChIKeyMWALZUVBBVPBCD-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.68
Rot. Bonds4

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 63038444) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID63038444
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(Cc2ccc(F)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-8(2)14-11(15(20)21)7-18-13(19-14)5-9-3-4-10(17)6-12(9)16/h3-4,6-8H,5H2,1-2H3,(H,20,21)
InChIKeyMWALZUVBBVPBCD-UHFFFAOYSA-N
XLogP3.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 63038444) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(Cc2ccc(F)cc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is MWALZUVBBVPBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-8(2)14-11(15(20)21)7-18-13(19-14)5-9-3-4-10(17)6-12(9)16/h3-4,6-8H,5H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 308.74 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 63038444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).