1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide

C17H16ClF3N5O2+ — CID 90718605

IUPAC1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide
SMILESCN1C(=O)[N+](Cc2cccc(C(F)(F)F)c2Cl)(c2ncccn2)CC1C(N)=O
InChIInChI=1S/C17H15ClF3N5O2/c1-25-12(14(22)27)9-26(16(25)28,15-23-6-3-7-24-15)8-10-4-2-5-11(13(10)18)17(19,20)21/h2-7,12H,8-9H2,1H3,(H-,22,27)/p+1
InChIKeyXFSXPTHICJETQZ-UHFFFAOYSA-O
MW414.80 g/mol
LogP2.58
Rot. Bonds4

About 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide

1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide (PubChem CID 90718605) has the molecular formula C17H16ClF3N5O2+ and a molecular weight of 414.80 g/mol. Its IUPAC name is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide
PubChem CID90718605
Molecular FormulaC17H16ClF3N5O2+
Molecular Weight414.80 g/mol
Exact Mass414.09
IUPAC Name1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide
SMILESCN1C(=O)[N+](Cc2cccc(C(F)(F)F)c2Cl)(c2ncccn2)CC1C(N)=O
InChIInChI=1S/C17H15ClF3N5O2/c1-25-12(14(22)27)9-26(16(25)28,15-23-6-3-7-24-15)8-10-4-2-5-11(13(10)18)17(19,20)21/h2-7,12H,8-9H2,1H3,(H-,22,27)/p+1
InChIKeyXFSXPTHICJETQZ-UHFFFAOYSA-O
XLogP2.58
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide?
The IUPAC name of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide (CID 90718605) is 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide is CN1C(=O)[N+](Cc2cccc(C(F)(F)F)c2Cl)(c2ncccn2)CC1C(N)=O.
What is the InChIKey of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide?
The InChIKey is XFSXPTHICJETQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-25-12(14(22)27)9-26(16(25)28,15-23-6-3-7-24-15)8-10-4-2-5-11(13(10)18)17(19,20)21/h2-7,12H,8-9H2,1H3,(H-,22,27)/p+1.
What are the key properties of 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide?
1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide has a molecular weight of 414.80 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-2-oxo-1-pyrimidin-2-ylimidazolidin-1-ium-4-carboxamide is sourced from PubChem (CID 90718605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).