1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea

C16H16Cl2N4O — CID 71499119

IUPAC1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CCNC2)cc1Cl
InChIInChI=1S/C16H16Cl2N4O/c17-13-7-10(11-5-6-19-8-11)1-3-14(13)22-16(23)21-12-2-4-15(18)20-9-12/h1-4,7,9,11,19H,5-6,8H2,(H2,21,22,23)
InChIKeyLPJMSXKDQBATGX-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.11
Rot. Bonds3

About 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea

1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea (PubChem CID 71499119) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea
PubChem CID71499119
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea
SMILESO=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CCNC2)cc1Cl
InChIInChI=1S/C16H16Cl2N4O/c17-13-7-10(11-5-6-19-8-11)1-3-14(13)22-16(23)21-12-2-4-15(18)20-9-12/h1-4,7,9,11,19H,5-6,8H2,(H2,21,22,23)
InChIKeyLPJMSXKDQBATGX-UHFFFAOYSA-N
XLogP4.11
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.11
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-(2-chloro-4-pyrrolidin-3-ylphenyl)urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea (CID 71499119) is 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea is O=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CCNC2)cc1Cl.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea?
The InChIKey is LPJMSXKDQBATGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c17-13-7-10(11-5-6-19-8-11)1-3-14(13)22-16(23)21-12-2-4-15(18)20-9-12/h1-4,7,9,11,19H,5-6,8H2,(H2,21,22,23).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea?
1-(6-chloro-3-pyridinyl)-3-(2-chloro-4-pyrrolidin-3-ylphenyl)urea has a molecular weight of 351.24 g/mol, XLogP of 4.11, 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-(2-chloro-4-pyrrolidin-3-ylphenyl)urea is sourced from PubChem (CID 71499119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).