3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea

C20H23N5O — CID 136577380

IUPAC3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(C)N(C)C(=O)NCc2cccnc2-n2ccnc2)cc1
InChIInChI=1S/C20H23N5O/c1-15-6-8-17(9-7-15)16(2)24(3)20(26)23-13-18-5-4-10-22-19(18)25-12-11-21-14-25/h4-12,14,16H,13H2,1-3H3,(H,23,26)
InChIKeySDQRFWZMBUXXBX-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.48
Rot. Bonds5

About 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea

3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea (PubChem CID 136577380) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea
PubChem CID136577380
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(C)N(C)C(=O)NCc2cccnc2-n2ccnc2)cc1
InChIInChI=1S/C20H23N5O/c1-15-6-8-17(9-7-15)16(2)24(3)20(26)23-13-18-5-4-10-22-19(18)25-12-11-21-14-25/h4-12,14,16H,13H2,1-3H3,(H,23,26)
InChIKeySDQRFWZMBUXXBX-UHFFFAOYSA-N
XLogP3.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea?
The IUPAC name of 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea (CID 136577380) is 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea is Cc1ccc(C(C)N(C)C(=O)NCc2cccnc2-n2ccnc2)cc1.
What is the InChIKey of 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea?
The InChIKey is SDQRFWZMBUXXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15-6-8-17(9-7-15)16(2)24(3)20(26)23-13-18-5-4-10-22-19(18)25-12-11-21-14-25/h4-12,14,16H,13H2,1-3H3,(H,23,26).
What are the key properties of 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea?
3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea has a molecular weight of 349.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imidazol-1-yl-3-pyridinyl)methyl]-1-methyl-1-[1-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 136577380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).