2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde

C16H14F3N3O — CID 122476888

IUPAC2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)12-5-3-11(4-6-12)14-9-13(10-23)20-15(21-14)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2
InChIKeyTZJGNCUUFBPSLE-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.58
Rot. Bonds3

About 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde

2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde (PubChem CID 122476888) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde
PubChem CID122476888
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)n1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)12-5-3-11(4-6-12)14-9-13(10-23)20-15(21-14)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2
InChIKeyTZJGNCUUFBPSLE-UHFFFAOYSA-N
XLogP3.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
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-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde (CID 122476888) is 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde is O=Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)n1.
What is the InChIKey of 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde?
The InChIKey is TZJGNCUUFBPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)12-5-3-11(4-6-12)14-9-13(10-23)20-15(21-14)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde?
2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde has a molecular weight of 321.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 122476888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).