1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one

C21H16F4N2O3 — CID 91268877

IUPAC1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H16F4N2O3/c1-11(2)17(28)7-12-10-26-21(30-19-6-4-14(23)9-16(19)25)27-20(12)29-18-5-3-13(22)8-15(18)24/h3-6,8-11H,7H2,1-2H3
InChIKeyQPVHMMNUJHPZEN-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.39
Rot. Bonds7

About 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one

1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one (PubChem CID 91268877) has the molecular formula C21H16F4N2O3 and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one
PubChem CID91268877
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H16F4N2O3/c1-11(2)17(28)7-12-10-26-21(30-19-6-4-14(23)9-16(19)25)27-20(12)29-18-5-3-13(22)8-15(18)24/h3-6,8-11H,7H2,1-2H3
InChIKeyQPVHMMNUJHPZEN-UHFFFAOYSA-N
XLogP5.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one (CID 91268877) is 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one is CC(C)C(=O)Cc1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F.
What is the InChIKey of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one?
The InChIKey is QPVHMMNUJHPZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3/c1-11(2)17(28)7-12-10-26-21(30-19-6-4-14(23)9-16(19)25)27-20(12)29-18-5-3-13(22)8-15(18)24/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one?
1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one has a molecular weight of 420.36 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one is sourced from PubChem (CID 91268877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).