4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine

C22H21F3N4O — CID 3244769

IUPAC4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H21F3N4O/c1-30-18-9-5-6-16(14-18)19-15-20(22(23,24)25)27-21(26-19)29-12-10-28(11-13-29)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3
InChIKeyLVYVUROZBDFRGK-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.50
Rot. Bonds4

About 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine

4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 3244769) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID3244769
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H21F3N4O/c1-30-18-9-5-6-16(14-18)19-15-20(22(23,24)25)27-21(26-19)29-12-10-28(11-13-29)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3
InChIKeyLVYVUROZBDFRGK-UHFFFAOYSA-N
XLogP4.50
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine (CID 3244769) is 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is LVYVUROZBDFRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-30-18-9-5-6-16(14-18)19-15-20(22(23,24)25)27-21(26-19)29-12-10-28(11-13-29)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 414.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3244769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).