4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile

C19H20F3N5O — CID 58878053

IUPAC4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile
SMILESCC1(C)CN(c2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC[N+]1(C)[O-]
InChIInChI=1S/C19H20F3N5O/c1-18(2)12-26(7-8-27(18,3)28)17-10-15(24-16(11-23)25-17)13-5-4-6-14(9-13)19(20,21)22/h4-6,9-10H,7-8,12H2,1-3H3
InChIKeySFXIZQQAGNEKME-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.58
Rot. Bonds2

About 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile

4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile (PubChem CID 58878053) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile
PubChem CID58878053
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile
SMILESCC1(C)CN(c2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC[N+]1(C)[O-]
InChIInChI=1S/C19H20F3N5O/c1-18(2)12-26(7-8-27(18,3)28)17-10-15(24-16(11-23)25-17)13-5-4-6-14(9-13)19(20,21)22/h4-6,9-10H,7-8,12H2,1-3H3
InChIKeySFXIZQQAGNEKME-UHFFFAOYSA-N
XLogP3.58
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile (CID 58878053) is 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile is CC1(C)CN(c2cc(-c3cccc(C(F)(F)F)c3)nc(C#N)n2)CC[N+]1(C)[O-].
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile?
The InChIKey is SFXIZQQAGNEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-18(2)12-26(7-8-27(18,3)28)17-10-15(24-16(11-23)25-17)13-5-4-6-14(9-13)19(20,21)22/h4-6,9-10H,7-8,12H2,1-3H3.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile?
4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile has a molecular weight of 391.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]-6-(3,3,4-trimethyl-4-oxidopiperazin-4-ium-1-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 58878053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).