1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

C19H25FN6O — CID 55922334

IUPAC1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25FN6O/c20-17-4-1-3-16(15-17)5-8-23-19(27)24-9-10-25-11-13-26(14-12-25)18-21-6-2-7-22-18/h1-4,6-7,15H,5,8-14H2,(H2,23,24,27)
InChIKeyKXMYTIBXMHKLAM-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.28
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea (PubChem CID 55922334) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
PubChem CID55922334
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H25FN6O/c20-17-4-1-3-16(15-17)5-8-23-19(27)24-9-10-25-11-13-26(14-12-25)18-21-6-2-7-22-18/h1-4,6-7,15H,5,8-14H2,(H2,23,24,27)
InChIKeyKXMYTIBXMHKLAM-UHFFFAOYSA-N
XLogP1.28
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55923113
N-[(2R)-1-[2-(3-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 96563957
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[2-(3-fluorophenyl)ethyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 36962409
1-[(4-cyanophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51122742
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111877646
N-[2-(3-fluorophenyl)ethyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 26996536
1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 55793544
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108875104
N-[2-(4-fluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27532293
N-[2-(3-bromophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108901769

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea (CID 55922334) is 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea is O=C(NCCc1cccc(F)c1)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The InChIKey is KXMYTIBXMHKLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O/c20-17-4-1-3-16(15-17)5-8-23-19(27)24-9-10-25-11-13-26(14-12-25)18-21-6-2-7-22-18/h1-4,6-7,15H,5,8-14H2,(H2,23,24,27).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea has a molecular weight of 372.45 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 55922334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).