1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea

C21H27N5O — CID 36968166

IUPAC1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(-n2ccnc2)nc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5O/c27-20(24-12-15-1-2-19(23-11-15)26-4-3-22-14-26)25-13-21-8-16-5-17(9-21)7-18(6-16)10-21/h1-4,11,14,16-18H,5-10,12-13H2,(H2,24,25,27)
InChIKeyQBZUASKRGYELTB-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.28
Rot. Bonds5

About 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea

1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea (PubChem CID 36968166) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
PubChem CID36968166
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
SMILESO=C(NCc1ccc(-n2ccnc2)nc1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N5O/c27-20(24-12-15-1-2-19(23-11-15)26-4-3-22-14-26)25-13-21-8-16-5-17(9-21)7-18(6-16)10-21/h1-4,11,14,16-18H,5-10,12-13H2,(H2,24,25,27)
InChIKeyQBZUASKRGYELTB-UHFFFAOYSA-N
XLogP3.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylethyl)urea
CID 36507075
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(3-phenylpropyl)urea
CID 36509052
1-(1-adamantylmethyl)-3-(pyridin-3-ylmethyl)urea
CID 108870288
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide
CID 164823089
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 51080164
2-cyclopentyl-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
CID 134040291
1-(1-hydroxybutan-2-yl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 110894423
1-(4,6-dimethyl-2-pyridinyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 167957081
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 111504347
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-propan-2-yloxan-4-yl)urea
CID 138042257
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylbutan-2-yl)urea
CID 56783628

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea (CID 36968166) is 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea is O=C(NCc1ccc(-n2ccnc2)nc1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is QBZUASKRGYELTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c27-20(24-12-15-1-2-19(23-11-15)26-4-3-22-14-26)25-13-21-8-16-5-17(9-21)7-18(6-16)10-21/h1-4,11,14,16-18H,5-10,12-13H2,(H2,24,25,27).
What are the key properties of 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea?
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 365.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 36968166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).