3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol

C13H14BrN3O — CID 116975082

IUPAC3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1ncc(-c2ccccc2Br)cn1
InChIInChI=1S/C13H14BrN3O/c14-12-5-2-1-4-11(12)10-8-16-13(17-9-10)15-6-3-7-18/h1-2,4-5,8-9,18H,3,6-7H2,(H,15,16,17)
InChIKeyXKWZXGSYDVLFGM-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.70
Rot. Bonds5

About 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol

3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 116975082) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol
PubChem CID116975082
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol
SMILESOCCCNc1ncc(-c2ccccc2Br)cn1
InChIInChI=1S/C13H14BrN3O/c14-12-5-2-1-4-11(12)10-8-16-13(17-9-10)15-6-3-7-18/h1-2,4-5,8-9,18H,3,6-7H2,(H,15,16,17)
InChIKeyXKWZXGSYDVLFGM-UHFFFAOYSA-N
XLogP2.70
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol (CID 116975082) is 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol is OCCCNc1ncc(-c2ccccc2Br)cn1.
What is the InChIKey of 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is XKWZXGSYDVLFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-12-5-2-1-4-11(12)10-8-16-13(17-9-10)15-6-3-7-18/h1-2,4-5,8-9,18H,3,6-7H2,(H,15,16,17).
What are the key properties of 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol?
3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 308.18 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 116975082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).