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

C14H13F3N6O — CID 121404741

IUPAC2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C14H13F3N6O/c15-14(16,17)11-7-20-13(21-8-11)23-3-1-22(2-4-23)12-18-5-10(9-24)6-19-12/h5-9H,1-4H2
InChIKeyHNLWZHGIWIPRSW-UHFFFAOYSA-N
MW338.29 g/mol
LogP1.42
Rot. Bonds3

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

2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 121404741) has the molecular formula C14H13F3N6O and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID121404741
Molecular FormulaC14H13F3N6O
Molecular Weight338.29 g/mol
Exact Mass338.11
IUPAC Name2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)nc1
InChIInChI=1S/C14H13F3N6O/c15-14(16,17)11-7-20-13(21-8-11)23-3-1-22(2-4-23)12-18-5-10(9-24)6-19-12/h5-9H,1-4H2
InChIKeyHNLWZHGIWIPRSW-UHFFFAOYSA-N
XLogP1.42
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde (CID 121404741) is 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde is O=Cc1cnc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2)nc1.
What is the InChIKey of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is HNLWZHGIWIPRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O/c15-14(16,17)11-7-20-13(21-8-11)23-3-1-22(2-4-23)12-18-5-10(9-24)6-19-12/h5-9H,1-4H2.
What are the key properties of 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde?
2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 338.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 121404741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).