1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

C17H19F2N5O — CID 122318446

IUPAC1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N5O/c18-13-5-4-12(10-14(13)19)22-17(25)21-11-15-20-7-6-16(23-15)24-8-2-1-3-9-24/h4-7,10H,1-3,8-9,11H2,(H2,21,22,25)
InChIKeyKLFUFPMRPHWOOW-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.07
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 122318446) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID122318446
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESO=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H19F2N5O/c18-13-5-4-12(10-14(13)19)22-17(25)21-11-15-20-7-6-16(23-15)24-8-2-1-3-9-24/h4-7,10H,1-3,8-9,11H2,(H2,21,22,25)
InChIKeyKLFUFPMRPHWOOW-UHFFFAOYSA-N
XLogP3.07
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966664
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-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317628
1-(3-fluoro-4-methylphenyl)-3-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318124
1-(2,4-dimethylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966673
1-(3,4-difluorophenyl)-3-[[4-(dimethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]methyl]urea
CID 122254255
(E)-3-(2,5-difluorophenyl)-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318606
3-fluoro-4-methyl-N-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]benzamide
CID 122318546
1-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122318452
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]cyclohexanecarboxamide
CID 72717997

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (CID 122318446) is 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is O=C(NCc1nccc(N2CCCCC2)n1)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is KLFUFPMRPHWOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c18-13-5-4-12(10-14(13)19)22-17(25)21-11-15-20-7-6-16(23-15)24-8-2-1-3-9-24/h4-7,10H,1-3,8-9,11H2,(H2,21,22,25).
What are the key properties of 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 347.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 122318446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).