1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

C21H20ClN5O — CID 118716123

IUPAC1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)nc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C21H20ClN5O/c22-19-10-9-17(14-23-19)25-21(28)24-16-6-3-5-15(13-16)18-7-4-8-20(26-18)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12H2,(H2,24,25,28)
InChIKeyRLMOROYTWQUPHF-UHFFFAOYSA-N
MW393.88 g/mol
LogP5.04
Rot. Bonds4

About 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (PubChem CID 118716123) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
PubChem CID118716123
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)nc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C21H20ClN5O/c22-19-10-9-17(14-23-19)25-21(28)24-16-6-3-5-15(13-16)18-7-4-8-20(26-18)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12H2,(H2,24,25,28)
InChIKeyRLMOROYTWQUPHF-UHFFFAOYSA-N
XLogP5.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (CID 118716123) is 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is O=C(Nc1ccc(Cl)nc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The InChIKey is RLMOROYTWQUPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-19-10-9-17(14-23-19)25-21(28)24-16-6-3-5-15(13-16)18-7-4-8-20(26-18)27-11-1-2-12-27/h3-10,13-14H,1-2,11-12H2,(H2,24,25,28).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea has a molecular weight of 393.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is sourced from PubChem (CID 118716123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).