2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine

C37H38ClF3N8 — CID 158539317

IUPAC2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
SMILESClc1ncc(CN2CCNC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ncc(CN2CCNC(c3ccccc3)C2)cn1
InChIInChI=1S/C22H21F3N4.C15H17ClN4/c23-22(24,25)19-9-5-4-8-18(19)21-27-12-16(13-28-21)14-29-11-10-26-20(15-29)17-6-2-1-3-7-17;16-15-18-8-12(9-19-15)10-20-7-6-17-14(11-20)13-4-2-1-3-5-13/h1-9,12-13,20,26H,10-11,14-15H2;1-5,8-9,14,17H,6-7,10-11H2
InChIKeyHOIBCIUZFVRTEK-UHFFFAOYSA-N
MW687.21 g/mol
LogP6.59
Rot. Bonds7

About 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine

2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 158539317) has the molecular formula C37H38ClF3N8 and a molecular weight of 687.21 g/mol. Its IUPAC name is 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
PubChem CID158539317
Molecular FormulaC37H38ClF3N8
Molecular Weight687.21 g/mol
Exact Mass686.29
IUPAC Name2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine
SMILESClc1ncc(CN2CCNC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ncc(CN2CCNC(c3ccccc3)C2)cn1
InChIInChI=1S/C22H21F3N4.C15H17ClN4/c23-22(24,25)19-9-5-4-8-18(19)21-27-12-16(13-28-21)14-29-11-10-26-20(15-29)17-6-2-1-3-7-17;16-15-18-8-12(9-19-15)10-20-7-6-17-14(11-20)13-4-2-1-3-5-13/h1-9,12-13,20,26H,10-11,14-15H2;1-5,8-9,14,17H,6-7,10-11H2
InChIKeyHOIBCIUZFVRTEK-UHFFFAOYSA-N
XLogP6.59
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.21
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 158531265
(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
N,N-dimethyl-2-phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-1-carboxamide;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 159313660
3-[(3-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 106408712
1-[(E)-3-chloroprop-2-enyl]-3-phenylpiperazine
CID 107901367
3-phenyl-1-(pyridin-4-ylmethyl)-1,4-diazepane
CID 64857270
1-[(3-chloro-2-fluorophenyl)methyl]-3-phenylpiperazine
CID 102862405
4-(4-benzylpiperazin-2-yl)benzaldehyde
CID 166460961
5-[(3-phenylpiperazin-1-yl)methyl]-1,2-oxazole
CID 114186803
methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]acetate;3-phenyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine
CID 159363234
1-[(5-bromothiophen-3-yl)methyl]-3-phenylpiperazine
CID 166432752
1-(2,2-difluoroethyl)-3-phenylpiperazine
CID 64834472

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine (CID 158539317) is 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine is Clc1ncc(CN2CCNC(c3ccccc3)C2)cn1.FC(F)(F)c1ccccc1-c1ncc(CN2CCNC(c3ccccc3)C2)cn1.
What is the InChIKey of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is HOIBCIUZFVRTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4.C15H17ClN4/c23-22(24,25)19-9-5-4-8-18(19)21-27-12-16(13-28-21)14-29-11-10-26-20(15-29)17-6-2-1-3-7-17;16-15-18-8-12(9-19-15)10-20-7-6-17-14(11-20)13-4-2-1-3-5-13/h1-9,12-13,20,26H,10-11,14-15H2;1-5,8-9,14,17H,6-7,10-11H2.
What are the key properties of 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine?
2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 687.21 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-phenylpiperazin-1-yl)methyl]pyrimidine;5-[(3-phenylpiperazin-1-yl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 158539317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).