1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea

C24H36N6O — CID 135771504

IUPAC1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea
SMILESCc1cc(C)nc(/N=C(/NC(=O)NC23CC4CC(CC(C4)C2)C3)N2CCCC(C)C2)n1
InChIInChI=1S/C24H36N6O/c1-15-5-4-6-30(14-15)22(27-21-25-16(2)7-17(3)26-21)28-23(31)29-24-11-18-8-19(12-24)10-20(9-18)13-24/h7,15,18-20H,4-6,8-14H2,1-3H3,(H2,25,26,27,28,29,31)
InChIKeyQMZBCYNIALKXAN-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.08
Rot. Bonds2

About 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea

1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea (PubChem CID 135771504) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea
PubChem CID135771504
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea
SMILESCc1cc(C)nc(/N=C(/NC(=O)NC23CC4CC(CC(C4)C2)C3)N2CCCC(C)C2)n1
InChIInChI=1S/C24H36N6O/c1-15-5-4-6-30(14-15)22(27-21-25-16(2)7-17(3)26-21)28-23(31)29-24-11-18-8-19(12-24)10-20(9-18)13-24/h7,15,18-20H,4-6,8-14H2,1-3H3,(H2,25,26,27,28,29,31)
InChIKeyQMZBCYNIALKXAN-UHFFFAOYSA-N
XLogP4.08
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea (CID 135771504) is 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea is Cc1cc(C)nc(/N=C(/NC(=O)NC23CC4CC(CC(C4)C2)C3)N2CCCC(C)C2)n1.
What is the InChIKey of 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea?
The InChIKey is QMZBCYNIALKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-15-5-4-6-30(14-15)22(27-21-25-16(2)7-17(3)26-21)28-23(31)29-24-11-18-8-19(12-24)10-20(9-18)13-24/h7,15,18-20H,4-6,8-14H2,1-3H3,(H2,25,26,27,28,29,31).
What are the key properties of 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea?
1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea has a molecular weight of 424.59 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(3-methylpiperidin-1-yl)carbonimidoyl]urea is sourced from PubChem (CID 135771504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).