2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine

C24H25F3N4O2 — CID 2992722

IUPAC2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC
InChIInChI=1S/C24H25F3N4O2/c1-32-20-9-8-18(14-21(20)33-2)19-15-22(24(25,26)27)29-23(28-19)31-12-10-30(11-13-31)16-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyNIWPGRIRBQXFLJ-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.50
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 2992722) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID2992722
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC
InChIInChI=1S/C24H25F3N4O2/c1-32-20-9-8-18(14-21(20)33-2)19-15-22(24(25,26)27)29-23(28-19)31-12-10-30(11-13-31)16-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyNIWPGRIRBQXFLJ-UHFFFAOYSA-N
XLogP4.50
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 2992722) is 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is NIWPGRIRBQXFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-32-20-9-8-18(14-21(20)33-2)19-15-22(24(25,26)27)29-23(28-19)31-12-10-30(11-13-31)16-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 458.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 2992722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).