5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione

C18H17F3N2O3 — CID 163964235

IUPAC5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1c2c(oc(=O)c1-c1ccc(C(F)(F)F)cc1)NCNC2=O
InChIInChI=1S/C18H17F3N2O3/c1-2-3-4-12-13(10-5-7-11(8-6-10)18(19,20)21)17(25)26-16-14(12)15(24)22-9-23-16/h5-8,23H,2-4,9H2,1H3,(H,22,24)
InChIKeySKGCHLGZYNTZRO-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.78
Rot. Bonds4

About 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione

5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 163964235) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID163964235
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCCCc1c2c(oc(=O)c1-c1ccc(C(F)(F)F)cc1)NCNC2=O
InChIInChI=1S/C18H17F3N2O3/c1-2-3-4-12-13(10-5-7-11(8-6-10)18(19,20)21)17(25)26-16-14(12)15(24)22-9-23-16/h5-8,23H,2-4,9H2,1H3,(H,22,24)
InChIKeySKGCHLGZYNTZRO-UHFFFAOYSA-N
XLogP3.78
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione with MolForge

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Related Compounds

5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304636
5-(2-cyclobutylethyl)-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304656
5-(2-cyclobutylethyl)-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304682
5-butyl-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304768
5-ethyl-2-[1-(2-fluorophenyl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 124128578
5-[2-(cyclobutadienyl)ethyl]-6-(4-fluorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 143332930
4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
CID 58317103
4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile
CID 58317214
5-butyl-6-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304651
3-cyclobutyl-5-ethyl-6-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304669
5-(2-cyclobutylethyl)-6-phenyl-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
CID 59304688
5-ethyl-2-[(1R)-1-phenylethoxy]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 124128525

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 163964235) is 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione is CCCCc1c2c(oc(=O)c1-c1ccc(C(F)(F)F)cc1)NCNC2=O.
What is the InChIKey of 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is SKGCHLGZYNTZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-2-3-4-12-13(10-5-7-11(8-6-10)18(19,20)21)17(25)26-16-14(12)15(24)22-9-23-16/h5-8,23H,2-4,9H2,1H3,(H,22,24).
What are the key properties of 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 366.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 163964235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).