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

C19H23F3N6O2 — CID 55922845

IUPAC1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H23F3N6O2/c20-19(21,22)30-16-5-2-1-4-15(16)14-26-18(29)25-8-9-27-10-12-28(13-11-27)17-23-6-3-7-24-17/h1-7H,8-14H2,(H2,25,26,29)
InChIKeyMVHTUMPEYFVNBM-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.00
Rot. Bonds7

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

1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 55922845) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID55922845
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C19H23F3N6O2/c20-19(21,22)30-16-5-2-1-4-15(16)14-26-18(29)25-8-9-27-10-12-28(13-11-27)17-23-6-3-7-24-17/h1-7H,8-14H2,(H2,25,26,29)
InChIKeyMVHTUMPEYFVNBM-UHFFFAOYSA-N
XLogP2.00
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55793544
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111864764
1-[(4-cyanophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51122742
2-(2-nitrophenyl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 60545132
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55922334
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-phenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclopropane-1-carboxamide
CID 55992757
(2S)-2-amino-4-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pentanamide
CID 119902328
1-(3-propan-2-yloxypropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 86925085
1-(4-ethoxyphenyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 47049542
2-(1-benzofuran-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 139755694
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea (CID 55922845) is 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea is O=C(NCCN1CCN(c2ncccn2)CC1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is MVHTUMPEYFVNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c20-19(21,22)30-16-5-2-1-4-15(16)14-26-18(29)25-8-9-27-10-12-28(13-11-27)17-23-6-3-7-24-17/h1-7H,8-14H2,(H2,25,26,29).
What are the key properties of 1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea?
1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 424.43 g/mol, XLogP of 2.00, 7 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-[[2-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 55922845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).