(2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate

C20H15FN6O3 — CID 71134313

IUPAC(2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate
SMILESO=C(NN1CC(c2ccc(F)cc2)=NNC1=O)Oc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H15FN6O3/c21-15-8-6-13(7-9-15)17-12-27(19(28)25-24-17)26-20(29)30-16-10-22-18(23-11-16)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,28)(H,26,29)
InChIKeyYJSQZABSCWXQOQ-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.72
Rot. Bonds4

About (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate

(2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate (PubChem CID 71134313) has the molecular formula C20H15FN6O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate.

Molecular Properties

Compound Name(2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate
PubChem CID71134313
Molecular FormulaC20H15FN6O3
Molecular Weight406.38 g/mol
Exact Mass406.12
IUPAC Name(2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate
SMILESO=C(NN1CC(c2ccc(F)cc2)=NNC1=O)Oc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H15FN6O3/c21-15-8-6-13(7-9-15)17-12-27(19(28)25-24-17)26-20(29)30-16-10-22-18(23-11-16)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,28)(H,26,29)
InChIKeyYJSQZABSCWXQOQ-UHFFFAOYSA-N
XLogP2.72
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate?
The IUPAC name of (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate (CID 71134313) is (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate.
What is the SMILES notation for (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate?
The canonical SMILES for (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate is O=C(NN1CC(c2ccc(F)cc2)=NNC1=O)Oc1cnc(-c2ccccc2)nc1.
What is the InChIKey of (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate?
The InChIKey is YJSQZABSCWXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O3/c21-15-8-6-13(7-9-15)17-12-27(19(28)25-24-17)26-20(29)30-16-10-22-18(23-11-16)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,28)(H,26,29).
What are the key properties of (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate?
(2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate has a molecular weight of 406.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylpyrimidin-5-yl) N-[6-(4-fluorophenyl)-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl]carbamate is sourced from PubChem (CID 71134313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).