4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine

C18H18F6N4O — CID 151036271

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C18H18F6N4O/c1-27-4-6-28(7-5-27)16-25-3-2-15(26-16)29-11-12-8-13(17(19,20)21)10-14(9-12)18(22,23)24/h2-3,8-10H,4-7,11H2,1H3
InChIKeyMBCYQDLVKBKYSA-UHFFFAOYSA-N
MW420.36 g/mol
LogP3.85
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine

4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 151036271) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID151036271
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2nccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C18H18F6N4O/c1-27-4-6-28(7-5-27)16-25-3-2-15(26-16)29-11-12-8-13(17(19,20)21)10-14(9-12)18(22,23)24/h2-3,8-10H,4-7,11H2,1H3
InChIKeyMBCYQDLVKBKYSA-UHFFFAOYSA-N
XLogP3.85
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109302142
4-tert-butyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 44613516
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
CID 15132532
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-methyl-1,3-dihydroisoindole;ethane
CID 156742549
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
CID 112639380
4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine;dihydrochloride
CID 22152276
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
2-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 112888173
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 91604342
2-(4-methylpiperazin-1-yl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 166605484
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine (CID 151036271) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2nccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is MBCYQDLVKBKYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O/c1-27-4-6-28(7-5-27)16-25-3-2-15(26-16)29-11-12-8-13(17(19,20)21)10-14(9-12)18(22,23)24/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 420.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 151036271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).