hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23FN2O3 — CID 2855062

IUPAChexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIInChI=1S/C18H23FN2O3/c1-3-4-5-8-11-24-17(22)15-12(2)20-18(23)21-16(15)13-9-6-7-10-14(13)19/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H2,20,21,23)
InChIKeyZMRHGYILDNXKHW-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.58
Rot. Bonds7

About hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855062) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855062
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namehexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F
InChIInChI=1S/C18H23FN2O3/c1-3-4-5-8-11-24-17(22)15-12(2)20-18(23)21-16(15)13-9-6-7-10-14(13)19/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H2,20,21,23)
InChIKeyZMRHGYILDNXKHW-UHFFFAOYSA-N
XLogP3.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855062) is hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F.
What is the InChIKey of hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZMRHGYILDNXKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-3-4-5-8-11-24-17(22)15-12(2)20-18(23)21-16(15)13-9-6-7-10-14(13)19/h6-7,9-10,16H,3-5,8,11H2,1-2H3,(H2,20,21,23).
What are the key properties of hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).