5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

C16H11F3N4O4 — CID 172877262

IUPAC5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(c2cccc(C(F)(F)F)c2)c2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)8-3-1-2-7(4-8)11(9-5-20-14(26)22-12(9)24)10-6-21-15(27)23-13(10)25/h1-6,11H,(H2,20,22,24,26)(H2,21,23,25,27)
InChIKeyCYNJOMFQUIRSQC-UHFFFAOYSA-N
MW380.28 g/mol
LogP0.64
Rot. Bonds3

About 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione

5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 172877262) has the molecular formula C16H11F3N4O4 and a molecular weight of 380.28 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID172877262
Molecular FormulaC16H11F3N4O4
Molecular Weight380.28 g/mol
Exact Mass380.07
IUPAC Name5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(c2cccc(C(F)(F)F)c2)c2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C16H11F3N4O4/c17-16(18,19)8-3-1-2-7(4-8)11(9-5-20-14(26)22-12(9)24)10-6-21-15(27)23-13(10)25/h1-6,11H,(H2,20,22,24,26)(H2,21,23,25,27)
InChIKeyCYNJOMFQUIRSQC-UHFFFAOYSA-N
XLogP0.64
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione (CID 172877262) is 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C(c2cccc(C(F)(F)F)c2)c2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CYNJOMFQUIRSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O4/c17-16(18,19)8-3-1-2-7(4-8)11(9-5-20-14(26)22-12(9)24)10-6-21-15(27)23-13(10)25/h1-6,11H,(H2,20,22,24,26)(H2,21,23,25,27).
What are the key properties of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione?
5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 380.28 g/mol, XLogP of 0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 172877262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).