1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

C22H21ClN4O — CID 11560249

IUPAC1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28)
InChIKeyHDAYFSFWIPRJSO-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.65
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (PubChem CID 11560249) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
PubChem CID11560249
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28)
InChIKeyHDAYFSFWIPRJSO-UHFFFAOYSA-N
XLogP5.65
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (CID 11560249) is 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The InChIKey is HDAYFSFWIPRJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea has a molecular weight of 392.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is sourced from PubChem (CID 11560249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).