4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde

C12H14ClF3N4O — CID 80725925

IUPAC4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H14ClF3N4O/c1-8-17-10(13)9(6-21)11(18-8)20-4-2-19(3-5-20)7-12(14,15)16/h6H,2-5,7H2,1H3
InChIKeyXLBMELRPAFSQFT-UHFFFAOYSA-N
MW322.72 g/mol
LogP1.94
Rot. Bonds3

About 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde (PubChem CID 80725925) has the molecular formula C12H14ClF3N4O and a molecular weight of 322.72 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
PubChem CID80725925
Molecular FormulaC12H14ClF3N4O
Molecular Weight322.72 g/mol
Exact Mass322.08
IUPAC Name4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(N2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H14ClF3N4O/c1-8-17-10(13)9(6-21)11(18-8)20-4-2-19(3-5-20)7-12(14,15)16/h6H,2-5,7H2,1H3
InChIKeyXLBMELRPAFSQFT-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 51.94
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 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde (CID 80725925) is 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(N2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
The InChIKey is XLBMELRPAFSQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4O/c1-8-17-10(13)9(6-21)11(18-8)20-4-2-19(3-5-20)7-12(14,15)16/h6H,2-5,7H2,1H3.
What are the key properties of 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde has a molecular weight of 322.72 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).