1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea

C17H28N6O2 — CID 53185806

IUPAC1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea
SMILESCOCCNC(=O)NC1CCCN(c2cc(N3CCCC3)ncn2)C1
InChIInChI=1S/C17H28N6O2/c1-25-10-6-18-17(24)21-14-5-4-9-23(12-14)16-11-15(19-13-20-16)22-7-2-3-8-22/h11,13-14H,2-10,12H2,1H3,(H2,18,21,24)
InChIKeyJSFSLQAUKJYXNI-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.99
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea

1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea (PubChem CID 53185806) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea
PubChem CID53185806
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea
SMILESCOCCNC(=O)NC1CCCN(c2cc(N3CCCC3)ncn2)C1
InChIInChI=1S/C17H28N6O2/c1-25-10-6-18-17(24)21-14-5-4-9-23(12-14)16-11-15(19-13-20-16)22-7-2-3-8-22/h11,13-14H,2-10,12H2,1H3,(H2,18,21,24)
InChIKeyJSFSLQAUKJYXNI-UHFFFAOYSA-N
XLogP0.99
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea (CID 53185806) is 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea is COCCNC(=O)NC1CCCN(c2cc(N3CCCC3)ncn2)C1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea?
The InChIKey is JSFSLQAUKJYXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-25-10-6-18-17(24)21-14-5-4-9-23(12-14)16-11-15(19-13-20-16)22-7-2-3-8-22/h11,13-14H,2-10,12H2,1H3,(H2,18,21,24).
What are the key properties of 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea?
1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea has a molecular weight of 348.45 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]urea is sourced from PubChem (CID 53185806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).