2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde

C9H5F3N4O — CID 134531567

IUPAC2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(-n2cnc(C(F)(F)F)c2)nc1
InChIInChI=1S/C9H5F3N4O/c10-9(11,12)7-3-16(5-15-7)8-13-1-6(4-17)2-14-8/h1-5H
InChIKeyBNKVYYVRYMELEV-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.49
Rot. Bonds2

About 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde

2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 134531567) has the molecular formula C9H5F3N4O and a molecular weight of 242.16 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde
PubChem CID134531567
Molecular FormulaC9H5F3N4O
Molecular Weight242.16 g/mol
Exact Mass242.04
IUPAC Name2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(-n2cnc(C(F)(F)F)c2)nc1
InChIInChI=1S/C9H5F3N4O/c10-9(11,12)7-3-16(5-15-7)8-13-1-6(4-17)2-14-8/h1-5H
InChIKeyBNKVYYVRYMELEV-UHFFFAOYSA-N
XLogP1.49
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde (CID 134531567) is 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde is O=Cc1cnc(-n2cnc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is BNKVYYVRYMELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O/c10-9(11,12)7-3-16(5-15-7)8-13-1-6(4-17)2-14-8/h1-5H.
What are the key properties of 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde?
2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 242.16 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 134531567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).