4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile

C15H14F2N4O2 — CID 11393028

IUPAC4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile
SMILESCCN(C)c1nc(Oc2c(F)cc(C#N)cc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C15H14F2N4O2/c1-4-21(3)15-19-13(22)8(2)14(20-15)23-12-10(16)5-9(7-18)6-11(12)17/h5-6H,4H2,1-3H3,(H,19,20,22)
InChIKeyBOPKSIRIJFOAFW-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.48
Rot. Bonds4

About 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile

4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile (PubChem CID 11393028) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile
PubChem CID11393028
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile
SMILESCCN(C)c1nc(Oc2c(F)cc(C#N)cc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C15H14F2N4O2/c1-4-21(3)15-19-13(22)8(2)14(20-15)23-12-10(16)5-9(7-18)6-11(12)17/h5-6H,4H2,1-3H3,(H,19,20,22)
InChIKeyBOPKSIRIJFOAFW-UHFFFAOYSA-N
XLogP2.48
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile (CID 11393028) is 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile is CCN(C)c1nc(Oc2c(F)cc(C#N)cc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile?
The InChIKey is BOPKSIRIJFOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-4-21(3)15-19-13(22)8(2)14(20-15)23-12-10(16)5-9(7-18)6-11(12)17/h5-6H,4H2,1-3H3,(H,19,20,22).
What are the key properties of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile?
4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile has a molecular weight of 320.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]oxy]-3,5-difluorobenzonitrile is sourced from PubChem (CID 11393028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).