3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol

C8H9Cl2F2N3O — CID 137407936

IUPAC3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol
SMILESOCCC(Nc1nc(Cl)ncc1Cl)C(F)F
InChIInChI=1S/C8H9Cl2F2N3O/c9-4-3-13-8(10)15-7(4)14-5(1-2-16)6(11)12/h3,5-6,16H,1-2H2,(H,13,14,15)
InChIKeyHNCYQVSKXGBBTM-UHFFFAOYSA-N
MW272.08 g/mol
LogP2.21
Rot. Bonds5

About 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol

3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol (PubChem CID 137407936) has the molecular formula C8H9Cl2F2N3O and a molecular weight of 272.08 g/mol. Its IUPAC name is 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol.

Molecular Properties

Compound Name3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol
PubChem CID137407936
Molecular FormulaC8H9Cl2F2N3O
Molecular Weight272.08 g/mol
Exact Mass271.01
IUPAC Name3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol
SMILESOCCC(Nc1nc(Cl)ncc1Cl)C(F)F
InChIInChI=1S/C8H9Cl2F2N3O/c9-4-3-13-8(10)15-7(4)14-5(1-2-16)6(11)12/h3,5-6,16H,1-2H2,(H,13,14,15)
InChIKeyHNCYQVSKXGBBTM-UHFFFAOYSA-N
XLogP2.21
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol?
The IUPAC name of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol (CID 137407936) is 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol.
What is the SMILES notation for 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol?
The canonical SMILES for 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol is OCCC(Nc1nc(Cl)ncc1Cl)C(F)F.
What is the InChIKey of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol?
The InChIKey is HNCYQVSKXGBBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2F2N3O/c9-4-3-13-8(10)15-7(4)14-5(1-2-16)6(11)12/h3,5-6,16H,1-2H2,(H,13,14,15).
What are the key properties of 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol?
3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol has a molecular weight of 272.08 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichloropyrimidin-4-yl)amino]-4,4-difluorobutan-1-ol is sourced from PubChem (CID 137407936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).