4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride

C16H19Cl2F3N4O — CID 75530198

IUPAC4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(N3CCNCC3)n2)c1.Cl.Cl
InChIInChI=1S/C16H17F3N4O.2ClH/c1-24-12-4-2-3-11(9-12)13-10-14(16(17,18)19)22-15(21-13)23-7-5-20-6-8-23;;/h2-4,9-10,20H,5-8H2,1H3;2*1H
InChIKeySHXFWIVIXPVIET-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.42
Rot. Bonds3

About 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride

4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride (PubChem CID 75530198) has the molecular formula C16H19Cl2F3N4O and a molecular weight of 411.26 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
PubChem CID75530198
Molecular FormulaC16H19Cl2F3N4O
Molecular Weight411.26 g/mol
Exact Mass410.09
IUPAC Name4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(N3CCNCC3)n2)c1.Cl.Cl
InChIInChI=1S/C16H17F3N4O.2ClH/c1-24-12-4-2-3-11(9-12)13-10-14(16(17,18)19)22-15(21-13)23-7-5-20-6-8-23;;/h2-4,9-10,20H,5-8H2,1H3;2*1H
InChIKeySHXFWIVIXPVIET-UHFFFAOYSA-N
XLogP3.42
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride?
The IUPAC name of 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride (CID 75530198) is 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride?
The canonical SMILES for 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride is COc1cccc(-c2cc(C(F)(F)F)nc(N3CCNCC3)n2)c1.Cl.Cl.
What is the InChIKey of 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride?
The InChIKey is SHXFWIVIXPVIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O.2ClH/c1-24-12-4-2-3-11(9-12)13-10-14(16(17,18)19)22-15(21-13)23-7-5-20-6-8-23;;/h2-4,9-10,20H,5-8H2,1H3;2*1H.
What are the key properties of 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride?
4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride has a molecular weight of 411.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride is sourced from PubChem (CID 75530198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).