1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C22H28N6O3 — CID 166636515

IUPAC1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1
InChIInChI=1S/C22H28N6O3/c1-16-14-24-15-28(16)10-3-8-26-22(29)27-18-4-5-19(20(13-18)30-2)31-11-7-17-6-9-25-21(23)12-17/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H2,23,25)(H2,26,27,29)
InChIKeyZKQQSMYYXNDQLF-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.01
Rot. Bonds10

About 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166636515) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID166636515
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1
InChIInChI=1S/C22H28N6O3/c1-16-14-24-15-28(16)10-3-8-26-22(29)27-18-4-5-19(20(13-18)30-2)31-11-7-17-6-9-25-21(23)12-17/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H2,23,25)(H2,26,27,29)
InChIKeyZKQQSMYYXNDQLF-UHFFFAOYSA-N
XLogP3.01
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166636515) is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(NC(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is ZKQQSMYYXNDQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-16-14-24-15-28(16)10-3-8-26-22(29)27-18-4-5-19(20(13-18)30-2)31-11-7-17-6-9-25-21(23)12-17/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H2,23,25)(H2,26,27,29).
What are the key properties of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 424.51 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166636515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).