1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea

C26H33FN6O — CID 17088965

IUPAC1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\CCc2ccc(F)cc2)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C26H33FN6O/c1-16-9-17(2)30-24(29-16)31-23(28-8-7-18-3-5-22(27)6-4-18)32-25(34)33-26-13-19-10-20(14-26)12-21(11-19)15-26/h3-6,9,19-21H,7-8,10-15H2,1-2H3,(H3,28,29,30,31,32,33,34)
InChIKeyDCIFOKRQQQAPGU-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.51
Rot. Bonds5

About 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea

1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea (PubChem CID 17088965) has the molecular formula C26H33FN6O and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea
PubChem CID17088965
Molecular FormulaC26H33FN6O
Molecular Weight464.59 g/mol
Exact Mass464.27
IUPAC Name1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\CCc2ccc(F)cc2)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C26H33FN6O/c1-16-9-17(2)30-24(29-16)31-23(28-8-7-18-3-5-22(27)6-4-18)32-25(34)33-26-13-19-10-20(14-26)12-21(11-19)15-26/h3-6,9,19-21H,7-8,10-15H2,1-2H3,(H3,28,29,30,31,32,33,34)
InChIKeyDCIFOKRQQQAPGU-UHFFFAOYSA-N
XLogP4.51
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.51
H-Bond Donors ≤ 53
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-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea (CID 17088965) is 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N\CCc2ccc(F)cc2)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea?
The InChIKey is DCIFOKRQQQAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O/c1-16-9-17(2)30-24(29-16)31-23(28-8-7-18-3-5-22(27)6-4-18)32-25(34)33-26-13-19-10-20(14-26)12-21(11-19)15-26/h3-6,9,19-21H,7-8,10-15H2,1-2H3,(H3,28,29,30,31,32,33,34).
What are the key properties of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea?
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea has a molecular weight of 464.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea is sourced from PubChem (CID 17088965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).