1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea

C20H26FN5O2 — CID 126792845

IUPAC1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea
SMILESCOCc1cc(F)ccc1NC(=O)NC1CCN(c2cc(C)nc(C)n2)CC1
InChIInChI=1S/C20H26FN5O2/c1-13-10-19(23-14(2)22-13)26-8-6-17(7-9-26)24-20(27)25-18-5-4-16(21)11-15(18)12-28-3/h4-5,10-11,17H,6-9,12H2,1-3H3,(H2,24,25,27)
InChIKeyZVIIUOLTMGVZGN-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.17
Rot. Bonds5

About 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea

1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea (PubChem CID 126792845) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea
PubChem CID126792845
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea
SMILESCOCc1cc(F)ccc1NC(=O)NC1CCN(c2cc(C)nc(C)n2)CC1
InChIInChI=1S/C20H26FN5O2/c1-13-10-19(23-14(2)22-13)26-8-6-17(7-9-26)24-20(27)25-18-5-4-16(21)11-15(18)12-28-3/h4-5,10-11,17H,6-9,12H2,1-3H3,(H2,24,25,27)
InChIKeyZVIIUOLTMGVZGN-UHFFFAOYSA-N
XLogP3.17
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea?
The IUPAC name of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea (CID 126792845) is 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea?
The canonical SMILES for 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea is COCc1cc(F)ccc1NC(=O)NC1CCN(c2cc(C)nc(C)n2)CC1.
What is the InChIKey of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea?
The InChIKey is ZVIIUOLTMGVZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2/c1-13-10-19(23-14(2)22-13)26-8-6-17(7-9-26)24-20(27)25-18-5-4-16(21)11-15(18)12-28-3/h4-5,10-11,17H,6-9,12H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea?
1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea has a molecular weight of 387.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-[4-fluoro-2-(methoxymethyl)phenyl]urea is sourced from PubChem (CID 126792845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).