1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea

C16H17ClN4O — CID 87320639

IUPAC1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)nc1
InChIInChI=1S/C16H17ClN4O/c17-15-6-5-14(10-19-15)21-16(22)20-13-3-1-11(2-4-13)12-7-8-18-9-12/h1-6,10,12,18H,7-9H2,(H2,20,21,22)
InChIKeyHWOQWAWYZZKSHK-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.46
Rot. Bonds3

About 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea

1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea (PubChem CID 87320639) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea
PubChem CID87320639
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)nc1
InChIInChI=1S/C16H17ClN4O/c17-15-6-5-14(10-19-15)21-16(22)20-13-3-1-11(2-4-13)12-7-8-18-9-12/h1-6,10,12,18H,7-9H2,(H2,20,21,22)
InChIKeyHWOQWAWYZZKSHK-UHFFFAOYSA-N
XLogP3.46
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea (CID 87320639) is 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea is O=C(Nc1ccc(C2CCNC2)cc1)Nc1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
The InChIKey is HWOQWAWYZZKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-15-6-5-14(10-19-15)21-16(22)20-13-3-1-11(2-4-13)12-7-8-18-9-12/h1-6,10,12,18H,7-9H2,(H2,20,21,22).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea?
1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea has a molecular weight of 316.79 g/mol, XLogP of 3.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-(4-pyrrolidin-3-ylphenyl)urea is sourced from PubChem (CID 87320639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).