4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine

C18H22F3N5O2 — CID 24734018

IUPAC4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
SMILESCOc1cc(OC)nc(CN2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)n1
InChIInChI=1S/C18H22F3N5O2/c1-27-16-9-17(28-2)24-15(23-16)12-26-7-5-25(6-8-26)11-13-3-4-14(22-10-13)18(19,20)21/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyDJUNQWACSQMDKH-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.23
Rot. Bonds6

About 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine

4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine (PubChem CID 24734018) has the molecular formula C18H22F3N5O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
PubChem CID24734018
Molecular FormulaC18H22F3N5O2
Molecular Weight397.40 g/mol
Exact Mass397.17
IUPAC Name4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine
SMILESCOc1cc(OC)nc(CN2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)n1
InChIInChI=1S/C18H22F3N5O2/c1-27-16-9-17(28-2)24-15(23-16)12-26-7-5-25(6-8-26)11-13-3-4-14(22-10-13)18(19,20)21/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyDJUNQWACSQMDKH-UHFFFAOYSA-N
XLogP2.23
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine with MolForge

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Related Compounds

N-(4,6-Dimethoxy-2-pyrimidinyl)-N-[3-(trifluoromethyl)-2-pyridinyl]urea
CID 137700577
4,6-Dimethoxy-N-[3-(trifluoromethyl)-2-pyridinyl]-2-pyrimidinamine
CID 138755794
4-(4-Methoxy-3-pyridinyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129883
4-(2-Methoxypyridin-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131556
Phenyl(4-pyridinyl)methanone (4,6-dimethoxy-2-pyrimidinyl)hydrazone
CID 6383510
Methyl 2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl ether
CID 1475334
US10196391, Example 112
CID 121455907
US10196391, Example 99
CID 121455938
US10196391, Example 71
CID 121455986
6-(4-Methoxy-6-(trifluoromethyl)pyrimidin-2-yl)pyridin-3-amine
CID 25184907
US10196391, Example 24
CID 121455909
US10196391, Example 70
CID 121455953

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?
The IUPAC name of 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine (CID 24734018) is 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?
The canonical SMILES for 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine is COc1cc(OC)nc(CN2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)n1.
What is the InChIKey of 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?
The InChIKey is DJUNQWACSQMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O2/c1-27-16-9-17(28-2)24-15(23-16)12-26-7-5-25(6-8-26)11-13-3-4-14(22-10-13)18(19,20)21/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine?
4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine has a molecular weight of 397.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 24734018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).