2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C18H17FN2O2 — CID 154742682

IUPAC2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(C=CC=Cc2ccc(F)cc2)ncc1C(=O)O
InChIInChI=1S/C18H17FN2O2/c1-12(2)17-15(18(22)23)11-20-16(21-17)6-4-3-5-13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,22,23)
InChIKeyXVADBSKCHXJUMQ-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.16
Rot. Bonds5

About 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 154742682) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID154742682
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCC(C)c1nc(C=CC=Cc2ccc(F)cc2)ncc1C(=O)O
InChIInChI=1S/C18H17FN2O2/c1-12(2)17-15(18(22)23)11-20-16(21-17)6-4-3-5-13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,22,23)
InChIKeyXVADBSKCHXJUMQ-UHFFFAOYSA-N
XLogP4.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136546650
2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154744020
2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136590648
2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167758971
2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62388782
2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 122151264
2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
2-[2-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136590647
1-fluoro-4-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]benzene
CID 12032378
2-(3-bromo-4-fluorophenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 82801577
4-[(E)-2-(4-fluorophenyl)ethenyl]-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226763

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 154742682) is 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is CC(C)c1nc(C=CC=Cc2ccc(F)cc2)ncc1C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is XVADBSKCHXJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-12(2)17-15(18(22)23)11-20-16(21-17)6-4-3-5-13-7-9-14(19)10-8-13/h3-12H,1-2H3,(H,22,23).
What are the key properties of 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 312.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 154742682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).