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

C34H29F3N4O8 — CID 123447929

IUPAC5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCc3ccc(C)cc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3ccccc3C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C17H13F3N2O4.C17H16N2O4/c1-2-9-7-12(23)26-15-13(9)14(24)21-16(22-15)25-8-10-5-3-4-6-11(10)17(18,19)20;1-3-12-8-13(20)23-16-14(12)15(21)18-17(19-16)22-9-11-6-4-10(2)5-7-11/h3-7H,2,8H2,1H3,(H,21,22,24);4-8H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyMNMATHKEZGQJQM-UHFFFAOYSA-N
MW678.62 g/mol
LogP5.36
Rot. Bonds8

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

5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123447929) has the molecular formula C34H29F3N4O8 and a molecular weight of 678.62 g/mol. Its IUPAC name is 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID123447929
Molecular FormulaC34H29F3N4O8
Molecular Weight678.62 g/mol
Exact Mass678.19
IUPAC Name5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCc3ccc(C)cc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3ccccc3C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C17H13F3N2O4.C17H16N2O4/c1-2-9-7-12(23)26-15-13(9)14(24)21-16(22-15)25-8-10-5-3-4-6-11(10)17(18,19)20;1-3-12-8-13(20)23-16-14(12)15(21)18-17(19-16)22-9-11-6-4-10(2)5-7-11/h3-7H,2,8H2,1H3,(H,21,22,24);4-8H,3,9H2,1-2H3,(H,18,19,21)
InChIKeyMNMATHKEZGQJQM-UHFFFAOYSA-N
XLogP5.36
TPSA170.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123447929) is 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCc3ccc(C)cc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3ccccc3C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is MNMATHKEZGQJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4.C17H16N2O4/c1-2-9-7-12(23)26-15-13(9)14(24)21-16(22-15)25-8-10-5-3-4-6-11(10)17(18,19)20;1-3-12-8-13(20)23-16-14(12)15(21)18-17(19-16)22-9-11-6-4-10(2)5-7-11/h3-7H,2,8H2,1H3,(H,21,22,24);4-8H,3,9H2,1-2H3,(H,18,19,21).
What are the key properties of 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 678.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(4-methylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-ethyl-2-[[2-(trifluoromethyl)phenyl]methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123447929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).