4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

C16H18N6O — CID 24823665

IUPAC4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)
InChIKeyKFIDJSXUJCJHQB-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.93
Rot. Bonds3

About 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 24823665) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID24823665
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19)
InChIKeyKFIDJSXUJCJHQB-UHFFFAOYSA-N
XLogP1.93
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 24823665) is 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.
What is the InChIKey of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is KFIDJSXUJCJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c23-12-7-5-11(6-8-12)18-16-17-10-9-15(19-16)22-14-4-2-1-3-13(14)20-21-22/h1-4,9-12,23H,5-8H2,(H,17,18,19).
What are the key properties of 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 310.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 24823665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).