1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

C25H34N6O3 — CID 155552583

IUPAC1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(CCCCc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C25H34N6O3/c1-19-17-27-18-30(19)13-6-11-29-25(32)31(21-8-9-22(33-2)23(16-21)34-3)14-5-4-7-20-10-12-28-24(26)15-20/h8-10,12,15-18H,4-7,11,13-14H2,1-3H3,(H2,26,28)(H,29,32)
InChIKeyBVLGWCJUWAMZJB-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.82
Rot. Bonds12

About 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 155552583) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID155552583
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(CCCCc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C25H34N6O3/c1-19-17-27-18-30(19)13-6-11-29-25(32)31(21-8-9-22(33-2)23(16-21)34-3)14-5-4-7-20-10-12-28-24(26)15-20/h8-10,12,15-18H,4-7,11,13-14H2,1-3H3,(H2,26,28)(H,29,32)
InChIKeyBVLGWCJUWAMZJB-UHFFFAOYSA-N
XLogP3.82
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166633237
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166627624
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea
CID 155564935
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide
CID 166633174
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea
CID 136562007
1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea
CID 171358060
N-[3-(5-methylimidazol-1-yl)propyl]-2-phenylacetamide
CID 18722753
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
1-[3-methoxy-4-(1-pyridin-4-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 142744783
N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]pyridine-4-carboxamide
CID 70057809
3,4-dimethoxy-N-[3-(5-methylpyrazol-1-yl)propyl]benzamide
CID 19327875

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 155552583) is 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1ccc(N(CCCCc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is BVLGWCJUWAMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-19-17-27-18-30(19)13-6-11-29-25(32)31(21-8-9-22(33-2)23(16-21)34-3)14-5-4-7-20-10-12-28-24(26)15-20/h8-10,12,15-18H,4-7,11,13-14H2,1-3H3,(H2,26,28)(H,29,32).
What are the key properties of 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 466.59 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 155552583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).