2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium

C32H42F3N4O4+ — CID 163851218

IUPAC2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NC=C[NH+](C)C)C1CC1C=C(C(C)(C)C)C=CC1
InChIInChI=1S/C32H41F3N4O4/c1-8-43-29(41)28-21(2)39(25-14-10-13-24(19-25)32(33,34)35)30(42)38(20-27(40)36-15-16-37(6)7)26(28)18-22-11-9-12-23(17-22)31(3,4)5/h9-10,12-17,19,22,26H,8,11,18,20H2,1-7H3,(H,36,40)/p+1
InChIKeyOUNKBILVJCIENX-UHFFFAOYSA-O
MW603.71 g/mol
LogP4.82
Rot. Bonds9

About 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium

2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium (PubChem CID 163851218) has the molecular formula C32H42F3N4O4+ and a molecular weight of 603.71 g/mol. Its IUPAC name is 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium
PubChem CID163851218
Molecular FormulaC32H42F3N4O4+
Molecular Weight603.71 g/mol
Exact Mass603.32
IUPAC Name2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NC=C[NH+](C)C)C1CC1C=C(C(C)(C)C)C=CC1
InChIInChI=1S/C32H41F3N4O4/c1-8-43-29(41)28-21(2)39(25-14-10-13-24(19-25)32(33,34)35)30(42)38(20-27(40)36-15-16-37(6)7)26(28)18-22-11-9-12-23(17-22)31(3,4)5/h9-10,12-17,19,22,26H,8,11,18,20H2,1-7H3,(H,36,40)/p+1
InChIKeyOUNKBILVJCIENX-UHFFFAOYSA-O
XLogP4.82
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium?
The IUPAC name of 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium (CID 163851218) is 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium.
What is the SMILES notation for 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium?
The canonical SMILES for 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NC=C[NH+](C)C)C1CC1C=C(C(C)(C)C)C=CC1.
What is the InChIKey of 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium?
The InChIKey is OUNKBILVJCIENX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H41F3N4O4/c1-8-43-29(41)28-21(2)39(25-14-10-13-24(19-25)32(33,34)35)30(42)38(20-27(40)36-15-16-37(6)7)26(28)18-22-11-9-12-23(17-22)31(3,4)5/h9-10,12-17,19,22,26H,8,11,18,20H2,1-7H3,(H,36,40)/p+1.
What are the key properties of 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium?
2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium has a molecular weight of 603.71 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(3-tert-butylcyclohexa-2,4-dien-1-yl)methyl]-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethenyl-dimethylazanium is sourced from PubChem (CID 163851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).