4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one

C18H14F2N4O3 — CID 67962850

IUPAC4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one
SMILESO=c1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)[nH]1
InChIInChI=1S/C18H14F2N4O3/c19-18(20)26-14-4-3-11(8-15(14)27-18)5-7-22-16-9-13(23-17(25)24-16)12-2-1-6-21-10-12/h1-4,6,8-10H,5,7H2,(H2,22,23,24,25)
InChIKeyVWWKLEQFTFXTIW-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.81
Rot. Bonds5

About 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one

4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one (PubChem CID 67962850) has the molecular formula C18H14F2N4O3 and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one
PubChem CID67962850
Molecular FormulaC18H14F2N4O3
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one
SMILESO=c1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)[nH]1
InChIInChI=1S/C18H14F2N4O3/c19-18(20)26-14-4-3-11(8-15(14)27-18)5-7-22-16-9-13(23-17(25)24-16)12-2-1-6-21-10-12/h1-4,6,8-10H,5,7H2,(H2,22,23,24,25)
InChIKeyVWWKLEQFTFXTIW-UHFFFAOYSA-N
XLogP2.81
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one (CID 67962850) is 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one is O=c1nc(NCCc2ccc3c(c2)OC(F)(F)O3)cc(-c2cccnc2)[nH]1.
What is the InChIKey of 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one?
The InChIKey is VWWKLEQFTFXTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3/c19-18(20)26-14-4-3-11(8-15(14)27-18)5-7-22-16-9-13(23-17(25)24-16)12-2-1-6-21-10-12/h1-4,6,8-10H,5,7H2,(H2,22,23,24,25).
What are the key properties of 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one?
4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one has a molecular weight of 372.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylamino]-6-pyridin-3-yl-1H-pyrimidin-2-one is sourced from PubChem (CID 67962850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).