3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

C7H8BrF2N3O — CID 106178802

IUPAC3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1cc(Br)ncn1
InChIInChI=1S/C7H8BrF2N3O/c8-5-1-6(13-4-12-5)11-2-7(9,10)3-14/h1,4,14H,2-3H2,(H,11,12,13)
InChIKeyJVRXNCZCTGQHMX-UHFFFAOYSA-N
MW268.06 g/mol
LogP1.28
Rot. Bonds4

About 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106178802) has the molecular formula C7H8BrF2N3O and a molecular weight of 268.06 g/mol. Its IUPAC name is 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106178802
Molecular FormulaC7H8BrF2N3O
Molecular Weight268.06 g/mol
Exact Mass266.98
IUPAC Name3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNc1cc(Br)ncn1
InChIInChI=1S/C7H8BrF2N3O/c8-5-1-6(13-4-12-5)11-2-7(9,10)3-14/h1,4,14H,2-3H2,(H,11,12,13)
InChIKeyJVRXNCZCTGQHMX-UHFFFAOYSA-N
XLogP1.28
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.06
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (CID 106178802) is 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNc1cc(Br)ncn1.
What is the InChIKey of 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is JVRXNCZCTGQHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF2N3O/c8-5-1-6(13-4-12-5)11-2-7(9,10)3-14/h1,4,14H,2-3H2,(H,11,12,13).
What are the key properties of 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 268.06 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106178802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).