2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane

C33H49F3N2O3 — CID 143456059

IUPAC2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane
SMILESCCC(C)C.CCCCC1=NCC(C)=C(C(F)(F)F)N1c1ccc(C)cc1CC.COc1ccccc1C.O=CO
InChIInChI=1S/C19H25F3N2.C8H10O.C5H12.CH2O2/c1-5-7-8-17-23-12-14(4)18(19(20,21)22)24(17)16-10-9-13(3)11-15(16)6-2;1-7-5-3-4-6-8(7)9-2;1-4-5(2)3;2-1-3/h9-11H,5-8,12H2,1-4H3;3-6H,1-2H3;5H,4H2,1-3H3;1H,(H,2,3)
InChIKeyNXXFAKCZYWFVGX-UHFFFAOYSA-N
MW578.76 g/mol
LogP9.56
Rot. Bonds7

About 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane

2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane (PubChem CID 143456059) has the molecular formula C33H49F3N2O3 and a molecular weight of 578.76 g/mol. Its IUPAC name is 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane.

Molecular Properties

Compound Name2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane
PubChem CID143456059
Molecular FormulaC33H49F3N2O3
Molecular Weight578.76 g/mol
Exact Mass578.37
IUPAC Name2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane
SMILESCCC(C)C.CCCCC1=NCC(C)=C(C(F)(F)F)N1c1ccc(C)cc1CC.COc1ccccc1C.O=CO
InChIInChI=1S/C19H25F3N2.C8H10O.C5H12.CH2O2/c1-5-7-8-17-23-12-14(4)18(19(20,21)22)24(17)16-10-9-13(3)11-15(16)6-2;1-7-5-3-4-6-8(7)9-2;1-4-5(2)3;2-1-3/h9-11H,5-8,12H2,1-4H3;3-6H,1-2H3;5H,4H2,1-3H3;1H,(H,2,3)
InChIKeyNXXFAKCZYWFVGX-UHFFFAOYSA-N
XLogP9.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane?
The IUPAC name of 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane (CID 143456059) is 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane.
What is the SMILES notation for 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane?
The canonical SMILES for 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane is CCC(C)C.CCCCC1=NCC(C)=C(C(F)(F)F)N1c1ccc(C)cc1CC.COc1ccccc1C.O=CO.
What is the InChIKey of 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane?
The InChIKey is NXXFAKCZYWFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2.C8H10O.C5H12.CH2O2/c1-5-7-8-17-23-12-14(4)18(19(20,21)22)24(17)16-10-9-13(3)11-15(16)6-2;1-7-5-3-4-6-8(7)9-2;1-4-5(2)3;2-1-3/h9-11H,5-8,12H2,1-4H3;3-6H,1-2H3;5H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane?
2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane has a molecular weight of 578.76 g/mol, XLogP of 9.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(2-ethyl-4-methylphenyl)-5-methyl-6-(trifluoromethyl)-4H-pyrimidine;formic acid;1-methoxy-2-methylbenzene;2-methylbutane is sourced from PubChem (CID 143456059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).