1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione

C37H36F6N4O6 — CID 160775201

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O.CCc1c(Oc2cc(C)cc(C)c2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20F6N2O3.C14H16N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29;1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-10H,4,11H2,1-3H3,(H,30,32,33);5-7H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyRZVUQWHMHSOTBV-UHFFFAOYSA-N
MW746.70 g/mol
LogP7.63
Rot. Bonds8

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione (PubChem CID 160775201) has the molecular formula C37H36F6N4O6 and a molecular weight of 746.70 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
PubChem CID160775201
Molecular FormulaC37H36F6N4O6
Molecular Weight746.70 g/mol
Exact Mass746.25
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O.CCc1c(Oc2cc(C)cc(C)c2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H20F6N2O3.C14H16N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29;1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-10H,4,11H2,1-3H3,(H,30,32,33);5-7H,4H2,1-3H3,(H2,15,16,17,18)
InChIKeyRZVUQWHMHSOTBV-UHFFFAOYSA-N
XLogP7.63
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.70
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione (CID 160775201) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione is CCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O.CCc1c(Oc2cc(C)cc(C)c2)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The InChIKey is RZVUQWHMHSOTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O3.C14H16N2O3/c1-4-18-19(32)30-21(33)31(20(18)34-17-6-12(2)5-13(3)7-17)11-14-8-15(22(24,25)26)10-16(9-14)23(27,28)29;1-4-11-12(17)15-14(18)16-13(11)19-10-6-8(2)5-9(3)7-10/h5-10H,4,11H2,1-3H3,(H,30,32,33);5-7H,4H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione has a molecular weight of 746.70 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione;6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 160775201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).