3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

C7H9BrF2N4O — CID 106179448

IUPAC3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESNc1ncc(Br)c(NCC(F)(F)CO)n1
InChIInChI=1S/C7H9BrF2N4O/c8-4-1-12-6(11)14-5(4)13-2-7(9,10)3-15/h1,15H,2-3H2,(H3,11,12,13,14)
InChIKeyIWFHWUDNEJQHTQ-UHFFFAOYSA-N
MW283.08 g/mol
LogP0.86
Rot. Bonds4

About 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol

3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 106179448) has the molecular formula C7H9BrF2N4O and a molecular weight of 283.08 g/mol. Its IUPAC name is 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID106179448
Molecular FormulaC7H9BrF2N4O
Molecular Weight283.08 g/mol
Exact Mass281.99
IUPAC Name3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol
SMILESNc1ncc(Br)c(NCC(F)(F)CO)n1
InChIInChI=1S/C7H9BrF2N4O/c8-4-1-12-6(11)14-5(4)13-2-7(9,10)3-15/h1,15H,2-3H2,(H3,11,12,13,14)
InChIKeyIWFHWUDNEJQHTQ-UHFFFAOYSA-N
XLogP0.86
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol (CID 106179448) is 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is Nc1ncc(Br)c(NCC(F)(F)CO)n1.
What is the InChIKey of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is IWFHWUDNEJQHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2N4O/c8-4-1-12-6(11)14-5(4)13-2-7(9,10)3-15/h1,15H,2-3H2,(H3,11,12,13,14).
What are the key properties of 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol?
3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 283.08 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-bromopyrimidin-4-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106179448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).