1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

C23H23ClN4O2 — CID 155436510

IUPAC1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESCOc1ccc(-c2cccc(N3CCCC3)n2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O2/c1-30-21-12-7-16(19-5-4-6-22(26-19)28-13-2-3-14-28)15-20(21)27-23(29)25-18-10-8-17(24)9-11-18/h4-12,15H,2-3,13-14H2,1H3,(H2,25,27,29)
InChIKeyFPOLACACERSOEF-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.65
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea

1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (PubChem CID 155436510) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
PubChem CID155436510
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
SMILESCOc1ccc(-c2cccc(N3CCCC3)n2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O2/c1-30-21-12-7-16(19-5-4-6-22(26-19)28-13-2-3-14-28)15-20(21)27-23(29)25-18-10-8-17(24)9-11-18/h4-12,15H,2-3,13-14H2,1H3,(H2,25,27,29)
InChIKeyFPOLACACERSOEF-UHFFFAOYSA-N
XLogP5.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea (CID 155436510) is 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is COc1ccc(-c2cccc(N3CCCC3)n2)cc1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
The InChIKey is FPOLACACERSOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-30-21-12-7-16(19-5-4-6-22(26-19)28-13-2-3-14-28)15-20(21)27-23(29)25-18-10-8-17(24)9-11-18/h4-12,15H,2-3,13-14H2,1H3,(H2,25,27,29).
What are the key properties of 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea?
1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea has a molecular weight of 422.92 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea is sourced from PubChem (CID 155436510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).