1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C21H27F3N6O2 — CID 55793544

IUPAC1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H27F3N6O2/c22-21(23,24)16-32-15-18-4-2-17(3-5-18)14-28-20(31)27-8-9-29-10-12-30(13-11-29)19-25-6-1-7-26-19/h1-7H,8-16H2,(H2,27,28,31)
InChIKeyPCWWRMSNSAKXMV-UHFFFAOYSA-N
MW452.48 g/mol
LogP2.18
Rot. Bonds9

About 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 55793544) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID55793544
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H27F3N6O2/c22-21(23,24)16-32-15-18-4-2-17(3-5-18)14-28-20(31)27-8-9-29-10-12-30(13-11-29)19-25-6-1-7-26-19/h1-7H,8-16H2,(H2,27,28,31)
InChIKeyPCWWRMSNSAKXMV-UHFFFAOYSA-N
XLogP2.18
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51122742
1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 55922845
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856552
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
2-morpholin-4-yl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 30357957
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55541420
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 78894810
1-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
CID 55992757
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
1-[(2-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24612899
1-(4-ethoxyphenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 47049542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 55793544) is 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is O=C(NCCN1CCN(c2ncccn2)CC1)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is PCWWRMSNSAKXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O2/c22-21(23,24)16-32-15-18-4-2-17(3-5-18)14-28-20(31)27-8-9-29-10-12-30(13-11-29)19-25-6-1-7-26-19/h1-7H,8-16H2,(H2,27,28,31).
What are the key properties of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 452.48 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 55793544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).