3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

C13H6ClF4N3O3 — CID 70275413

IUPAC3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)[nH]c(=O)n(-c2c(F)cc(Cl)c3ocnc23)c1=O
InChIInChI=1S/C13H6ClF4N3O3/c1-4-10(13(16,17)18)20-12(23)21(11(4)22)8-6(15)2-5(14)9-7(8)19-3-24-9/h2-3H,1H3,(H,20,23)
InChIKeyBOBYFEISTXJBGR-UHFFFAOYSA-N
MW363.65 g/mol
LogP2.79
Rot. Bonds1

About 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione

3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (PubChem CID 70275413) has the molecular formula C13H6ClF4N3O3 and a molecular weight of 363.65 g/mol. Its IUPAC name is 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
PubChem CID70275413
Molecular FormulaC13H6ClF4N3O3
Molecular Weight363.65 g/mol
Exact Mass363.00
IUPAC Name3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
SMILESCc1c(C(F)(F)F)[nH]c(=O)n(-c2c(F)cc(Cl)c3ocnc23)c1=O
InChIInChI=1S/C13H6ClF4N3O3/c1-4-10(13(16,17)18)20-12(23)21(11(4)22)8-6(15)2-5(14)9-7(8)19-3-24-9/h2-3H,1H3,(H,20,23)
InChIKeyBOBYFEISTXJBGR-UHFFFAOYSA-N
XLogP2.79
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione (CID 70275413) is 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is Cc1c(C(F)(F)F)[nH]c(=O)n(-c2c(F)cc(Cl)c3ocnc23)c1=O.
What is the InChIKey of 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is BOBYFEISTXJBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4N3O3/c1-4-10(13(16,17)18)20-12(23)21(11(4)22)8-6(15)2-5(14)9-7(8)19-3-24-9/h2-3H,1H3,(H,20,23).
What are the key properties of 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione?
3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 363.65 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-fluoro-1,3-benzoxazol-4-yl)-5-methyl-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70275413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).