5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C16H11F3N2O3 — CID 53321350

IUPAC5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H11F3N2O3/c1-2-8-7-11(22)24-15-12(8)14(23)20-13(21-15)9-3-5-10(6-4-9)16(17,18)19/h3-7H,2H2,1H3,(H,20,21,23)
InChIKeyPRCHVHHSRHWAIW-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.12
Rot. Bonds2

About 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 53321350) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID53321350
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H11F3N2O3/c1-2-8-7-11(22)24-15-12(8)14(23)20-13(21-15)9-3-5-10(6-4-9)16(17,18)19/h3-7H,2H2,1H3,(H,20,21,23)
InChIKeyPRCHVHHSRHWAIW-UHFFFAOYSA-N
XLogP3.12
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741891
2-(difluoro(phenyl)methyl)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53324023
5-ethyl-2-phenethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 53326574
ethyl 6-oxo-2-phenyl-5-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-carboxylate
CID 137309293
3-phenyl-7,8,9,10-tetrahydro-2H-isochromeno[3,4-d]pyrimidine-1,6-dione
CID 340474
4-hydroxy-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 55215283
methyl 6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidine-5-carboxylate
CID 135837530
6-Ethoxycarbonyl-4-hydroxy-5-methyl-2-(4-trifluoromethylphenyl)-pyrimidine
CID 136340577
5-[(3-fluorophenyl)methyl]-2-methyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 143517391
5-ethyl-4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 15477089
4-hydroxy-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63611624

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 53321350) is 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is PRCHVHHSRHWAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c1-2-8-7-11(22)24-15-12(8)14(23)20-13(21-15)9-3-5-10(6-4-9)16(17,18)19/h3-7H,2H2,1H3,(H,20,21,23).
What are the key properties of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 336.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 53321350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).