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

C18H21F3N4O2 — CID 2987851

IUPAC4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1OC
InChIInChI=1S/C18H21F3N4O2/c1-24-6-8-25(9-7-24)17-22-13(11-16(23-17)18(19,20)21)12-4-5-14(26-2)15(10-12)27-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQZTGRXWLETZUEB-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.93
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 2987851) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID2987851
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1OC
InChIInChI=1S/C18H21F3N4O2/c1-24-6-8-25(9-7-24)17-22-13(11-16(23-17)18(19,20)21)12-4-5-14(26-2)15(10-12)27-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyQZTGRXWLETZUEB-UHFFFAOYSA-N
XLogP2.93
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine (CID 2987851) is 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(C)CC3)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is QZTGRXWLETZUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-24-6-8-25(9-7-24)17-22-13(11-16(23-17)18(19,20)21)12-4-5-14(26-2)15(10-12)27-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine?
4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 382.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 2987851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).