1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea

C18H20F3N5O2 — CID 122318452

IUPAC1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)28-14-7-3-2-6-13(14)24-17(27)23-12-15-22-9-8-16(25-15)26-10-4-1-5-11-26/h2-3,6-9H,1,4-5,10-12H2,(H2,23,24,27)
InChIKeyYIDVPRBEDULWNW-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.69
Rot. Bonds5

About 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 122318452) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID122318452
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3N5O2/c19-18(20,21)28-14-7-3-2-6-13(14)24-17(27)23-12-15-22-9-8-16(25-15)26-10-4-1-5-11-26/h2-3,6-9H,1,4-5,10-12H2,(H2,23,24,27)
InChIKeyYIDVPRBEDULWNW-UHFFFAOYSA-N
XLogP3.69
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethoxyphenyl)-3-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]urea
CID 91966791
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 122317464
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966662
1-(2,4-dimethylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966673
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
2,2-diphenyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]acetamide
CID 91966645
1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317628
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-(2-methoxyphenyl)-3-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 71807403
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 72717998

Frequently Asked Questions

What is the IUPAC name of 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 122318452) is 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(NCc1nccc(N2CCCCC2)n1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is YIDVPRBEDULWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-18(20,21)28-14-7-3-2-6-13(14)24-17(27)23-12-15-22-9-8-16(25-15)26-10-4-1-5-11-26/h2-3,6-9H,1,4-5,10-12H2,(H2,23,24,27).
What are the key properties of 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 395.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122318452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).