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

C21H26FN5O2 — CID 168958266

IUPAC1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
SMILESCc1ccc(F)c(CNC(=O)N(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c1
InChIInChI=1S/C21H26FN5O2/c1-14-4-7-18(22)15(11-14)12-24-21(29)27(16-5-6-16)17-3-2-10-26(13-17)19-8-9-23-20(28)25-19/h4,7-9,11,16-17H,2-3,5-6,10,12-13H2,1H3,(H,24,29)(H,23,25,28)/t17-/m1/s1
InChIKeyWHDKZDLEFVTZBT-QGZVFWFLSA-N
MW399.47 g/mol
LogP2.56
Rot. Bonds5

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

1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (PubChem CID 168958266) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
PubChem CID168958266
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
SMILESCc1ccc(F)c(CNC(=O)N(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c1
InChIInChI=1S/C21H26FN5O2/c1-14-4-7-18(22)15(11-14)12-24-21(29)27(16-5-6-16)17-3-2-10-26(13-17)19-8-9-23-20(28)25-19/h4,7-9,11,16-17H,2-3,5-6,10,12-13H2,1H3,(H,24,29)(H,23,25,28)/t17-/m1/s1
InChIKeyWHDKZDLEFVTZBT-QGZVFWFLSA-N
XLogP2.56
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.56
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-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (CID 168958266) is 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is Cc1ccc(F)c(CNC(=O)N(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c1.
What is the InChIKey of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The InChIKey is WHDKZDLEFVTZBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-14-4-7-18(22)15(11-14)12-24-21(29)27(16-5-6-16)17-3-2-10-26(13-17)19-8-9-23-20(28)25-19/h4,7-9,11,16-17H,2-3,5-6,10,12-13H2,1H3,(H,24,29)(H,23,25,28)/t17-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea has a molecular weight of 399.47 g/mol, XLogP of 2.56, 5 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-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).