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

C18H15F3N2O4 — CID 59304636

IUPAC5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H15F3N2O4/c1-2-3-4-11-12(9-5-7-10(8-6-9)18(19,20)21)16(25)27-15-13(11)14(24)22-17(26)23-15/h5-8H,2-4H2,1H3,(H2,22,23,24,26)
InChIKeyPPDBDAFOSYLPJJ-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.20
Rot. Bonds4

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

5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304636) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304636
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C18H15F3N2O4/c1-2-3-4-11-12(9-5-7-10(8-6-9)18(19,20)21)16(25)27-15-13(11)14(24)22-17(26)23-15/h5-8H,2-4H2,1H3,(H2,22,23,24,26)
InChIKeyPPDBDAFOSYLPJJ-UHFFFAOYSA-N
XLogP3.20
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304636) is 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is CCCCc1c(-c2ccc(C(F)(F)F)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is PPDBDAFOSYLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-2-3-4-11-12(9-5-7-10(8-6-9)18(19,20)21)16(25)27-15-13(11)14(24)22-17(26)23-15/h5-8H,2-4H2,1H3,(H2,22,23,24,26).
What are the key properties of 5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-butyl-6-[4-(trifluoromethyl)phenyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 380.32 g/mol, XLogP of 3.20, 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]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).