1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea

C14H20N6O — CID 166605206

IUPAC1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCCN(c2nccc(C#N)n2)C1
InChIInChI=1S/C14H20N6O/c1-18(2)14(21)19(3)12-5-4-8-20(10-12)13-16-7-6-11(9-15)17-13/h6-7,12H,4-5,8,10H2,1-3H3
InChIKeyAEJGRCZPYUUMER-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.93
Rot. Bonds2

About 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea

1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea (PubChem CID 166605206) has the molecular formula C14H20N6O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
PubChem CID166605206
Molecular FormulaC14H20N6O
Molecular Weight288.35 g/mol
Exact Mass288.17
IUPAC Name1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCCN(c2nccc(C#N)n2)C1
InChIInChI=1S/C14H20N6O/c1-18(2)14(21)19(3)12-5-4-8-20(10-12)13-16-7-6-11(9-15)17-13/h6-7,12H,4-5,8,10H2,1-3H3
InChIKeyAEJGRCZPYUUMER-UHFFFAOYSA-N
XLogP0.93
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea?
The IUPAC name of 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea (CID 166605206) is 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)C1CCCN(c2nccc(C#N)n2)C1.
What is the InChIKey of 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea?
The InChIKey is AEJGRCZPYUUMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-18(2)14(21)19(3)12-5-4-8-20(10-12)13-16-7-6-11(9-15)17-13/h6-7,12H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea?
1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea has a molecular weight of 288.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanopyrimidin-2-yl)piperidin-3-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 166605206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).