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

C22H28N6O3 — CID 155511970

IUPAC1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(Cc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H28N6O3/c1-16-13-24-15-27(16)10-4-8-26-22(29)28(14-17-7-9-25-21(23)11-17)18-5-6-19(30-2)20(12-18)31-3/h5-7,9,11-13,15H,4,8,10,14H2,1-3H3,(H2,23,25)(H,26,29)
InChIKeyCNGRWVHOJPNCTB-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.99
Rot. Bonds9

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

1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 155511970) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID155511970
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(Cc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C22H28N6O3/c1-16-13-24-15-27(16)10-4-8-26-22(29)28(14-17-7-9-25-21(23)11-17)18-5-6-19(30-2)20(12-18)31-3/h5-7,9,11-13,15H,4,8,10,14H2,1-3H3,(H2,23,25)(H,26,29)
InChIKeyCNGRWVHOJPNCTB-UHFFFAOYSA-N
XLogP2.99
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 155511970) is 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1ccc(N(Cc2ccnc(N)c2)C(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is CNGRWVHOJPNCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-16-13-24-15-27(16)10-4-8-26-22(29)28(14-17-7-9-25-21(23)11-17)18-5-6-19(30-2)20(12-18)31-3/h5-7,9,11-13,15H,4,8,10,14H2,1-3H3,(H2,23,25)(H,26,29).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 424.51 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 155511970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).