1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea

C22H28FN5O2 — CID 168958262

IUPAC1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
SMILESCc1ccc(F)c(CNC(=O)N(CC2CCCN(c3nccc(=O)[nH]3)C2)C2CC2)c1
InChIInChI=1S/C22H28FN5O2/c1-15-4-7-19(23)17(11-15)12-25-22(30)28(18-5-6-18)14-16-3-2-10-27(13-16)21-24-9-8-20(29)26-21/h4,7-9,11,16,18H,2-3,5-6,10,12-14H2,1H3,(H,25,30)(H,24,26,29)
InChIKeyMGBNQVAELQYKSL-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.81
Rot. Bonds6

About 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea

1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea (PubChem CID 168958262) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
PubChem CID168958262
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
SMILESCc1ccc(F)c(CNC(=O)N(CC2CCCN(c3nccc(=O)[nH]3)C2)C2CC2)c1
InChIInChI=1S/C22H28FN5O2/c1-15-4-7-19(23)17(11-15)12-25-22(30)28(18-5-6-18)14-16-3-2-10-27(13-16)21-24-9-8-20(29)26-21/h4,7-9,11,16,18H,2-3,5-6,10,12-14H2,1H3,(H,25,30)(H,24,26,29)
InChIKeyMGBNQVAELQYKSL-UHFFFAOYSA-N
XLogP2.81
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea (CID 168958262) is 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea is Cc1ccc(F)c(CNC(=O)N(CC2CCCN(c3nccc(=O)[nH]3)C2)C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea?
The InChIKey is MGBNQVAELQYKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-15-4-7-19(23)17(11-15)12-25-22(30)28(18-5-6-18)14-16-3-2-10-27(13-16)21-24-9-8-20(29)26-21/h4,7-9,11,16,18H,2-3,5-6,10,12-14H2,1H3,(H,25,30)(H,24,26,29).
What are the key properties of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea?
1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea has a molecular weight of 413.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 168958262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).