ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H15ClFN5O3 — CID 163347150

IUPACethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(=O)NC1c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C16H15ClFN5O3/c1-2-26-15(24)13-11(7-17)19-16(25)20-14(13)12-8-23(22-21-12)10-5-3-9(18)4-6-10/h3-6,8,14H,2,7H2,1H3,(H2,19,20,25)
InChIKeyJPVWZHOKQFGMPR-UHFFFAOYSA-N
MW379.78 g/mol
LogP1.82
Rot. Bonds5

About ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 163347150) has the molecular formula C16H15ClFN5O3 and a molecular weight of 379.78 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID163347150
Molecular FormulaC16H15ClFN5O3
Molecular Weight379.78 g/mol
Exact Mass379.08
IUPAC Nameethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCl)NC(=O)NC1c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C16H15ClFN5O3/c1-2-26-15(24)13-11(7-17)19-16(25)20-14(13)12-8-23(22-21-12)10-5-3-9(18)4-6-10/h3-6,8,14H,2,7H2,1H3,(H2,19,20,25)
InChIKeyJPVWZHOKQFGMPR-UHFFFAOYSA-N
XLogP1.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 163347150) is ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CCl)NC(=O)NC1c1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JPVWZHOKQFGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O3/c1-2-26-15(24)13-11(7-17)19-16(25)20-14(13)12-8-23(22-21-12)10-5-3-9(18)4-6-10/h3-6,8,14H,2,7H2,1H3,(H2,19,20,25).
What are the key properties of ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 379.78 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(chloromethyl)-4-[1-(4-fluorophenyl)triazol-4-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 163347150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).