2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol

C16H29N3O — CID 133367652

IUPAC2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1cc(C(C)(C)C)nc(C(C)(C)C)n1
InChIInChI=1S/C16H29N3O/c1-8-11(10-20)17-13-9-12(15(2,3)4)18-14(19-13)16(5,6)7/h9,11,20H,8,10H2,1-7H3,(H,17,18,19)
InChIKeyJDCPUSLSJULKJU-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.25
Rot. Bonds4

About 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol

2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol (PubChem CID 133367652) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol
PubChem CID133367652
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol
SMILESCCC(CO)Nc1cc(C(C)(C)C)nc(C(C)(C)C)n1
InChIInChI=1S/C16H29N3O/c1-8-11(10-20)17-13-9-12(15(2,3)4)18-14(19-13)16(5,6)7/h9,11,20H,8,10H2,1-7H3,(H,17,18,19)
InChIKeyJDCPUSLSJULKJU-UHFFFAOYSA-N
XLogP3.25
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol?
The IUPAC name of 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol (CID 133367652) is 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol.
What is the SMILES notation for 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol?
The canonical SMILES for 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol is CCC(CO)Nc1cc(C(C)(C)C)nc(C(C)(C)C)n1.
What is the InChIKey of 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol?
The InChIKey is JDCPUSLSJULKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-8-11(10-20)17-13-9-12(15(2,3)4)18-14(19-13)16(5,6)7/h9,11,20H,8,10H2,1-7H3,(H,17,18,19).
What are the key properties of 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol?
2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol has a molecular weight of 279.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-ditert-butylpyrimidin-4-yl)amino]butan-1-ol is sourced from PubChem (CID 133367652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).