2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid

C16H16F2N2O2 — CID 155365669

IUPAC2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C16H16F2N2O2/c1-9(2)16(17,18)12-6-4-11(5-7-12)14-19-8-13(15(21)22)10(3)20-14/h4-9H,1-3H3,(H,21,22)
InChIKeyGOXUNMRIDDRSGG-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.90
Rot. Bonds4

About 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid

2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 155365669) has the molecular formula C16H16F2N2O2 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID155365669
Molecular FormulaC16H16F2N2O2
Molecular Weight306.31 g/mol
Exact Mass306.12
IUPAC Name2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)O
InChIInChI=1S/C16H16F2N2O2/c1-9(2)16(17,18)12-6-4-11(5-7-12)14-19-8-13(15(21)22)10(3)20-14/h4-9H,1-3H3,(H,21,22)
InChIKeyGOXUNMRIDDRSGG-UHFFFAOYSA-N
XLogP3.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
Ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
2-Phenylpyrimidine-5-carboxylic acid
CID 747389
2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylic Acid
CID 3792107
2-[(3aI+/-,5I(2),6aI+/-)-Hexahydro-5-[2-(trifluoromethyl)phenyl]cyclopenta[c]pyrrol-2(1H)-yl]-4-methyl-5-pyrimidinecarboxylic acid
CID 122182539
2-Amino-4-phenylpyrimidine-5-carboxylic acid
CID 254927
2,4-Diphenyl-5-pyrimidinecarboxylic acid
CID 1487224
2-[(R)-4-(6-Benzyl-4,5-dimethyl-pyridazin-3-yl)-2-methyl-piperazin-1-yl]-4-trifluoromethyl-pyrimidine-5-carboxylic acid
CID 67176532
2-(4-Fluorophenyl)-4-(4-pyridyl)-5-pyrimidinecarboxylic acid
CID 90488048
2-(3-Fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylic acid
CID 162674489
2-Methyl-4-phenylpyrimidine-5-carboxylic acid
CID 2776510
2-Dimethylamino-4-phenylpyrimidine-5-carboxylic acid
CID 10490410

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid (CID 155365669) is 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)C(C)C)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is GOXUNMRIDDRSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2/c1-9(2)16(17,18)12-6-4-11(5-7-12)14-19-8-13(15(21)22)10(3)20-14/h4-9H,1-3H3,(H,21,22).
What are the key properties of 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid?
2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-2-methylpropyl)phenyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 155365669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).