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

C21H16F4N2O3 — CID 59834381

IUPAC1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H16F4N2O3/c1-11(2)7-17(28)14-10-26-21(30-19-6-4-13(23)9-16(19)25)27-20(14)29-18-5-3-12(22)8-15(18)24/h3-6,8-11H,7H2,1-2H3
InChIKeyQGPFBGVBEMJDQJ-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.85
Rot. Bonds7

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

1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one (PubChem CID 59834381) 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-1-one.

Molecular Properties

Compound Name1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one
PubChem CID59834381
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F
InChIInChI=1S/C21H16F4N2O3/c1-11(2)7-17(28)14-10-26-21(30-19-6-4-13(23)9-16(19)25)27-20(14)29-18-5-3-12(22)8-15(18)24/h3-6,8-11H,7H2,1-2H3
InChIKeyQGPFBGVBEMJDQJ-UHFFFAOYSA-N
XLogP5.85
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 ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-phenoxy-2-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2745540
4-Phenoxy-2-phenylpyrimidine-5-carboxylic acid
CID 1474633
Ethyl 4-phenoxy-2-phenyl-5-pyrimidinecarboxylate
CID 1474625
Ethyl 4-(4-methoxyphenoxy)-2-phenyl-5-pyrimidinecarboxylate
CID 1474631
Ethyl 4-(4-methylphenoxy)-2-phenyl-5-pyrimidinecarboxylate
CID 1474628
6-[(2,4-Difluorophenyl)methyl]-2-(3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806217
6-[(2,4-Difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806883
6-[(2,4-Difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810632
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 10281367
5-Fluoro-2,4-bis(3-methylphenoxy)pyrimidine
CID 679767
2-(2,4-Difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134805197
2-(3,5-Difluorophenyl)-6-[(4-methoxyphenyl)methyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134805548

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one (CID 59834381) is 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1cnc(Oc2ccc(F)cc2F)nc1Oc1ccc(F)cc1F.
What is the InChIKey of 1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one?
The InChIKey is QGPFBGVBEMJDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3/c1-11(2)7-17(28)14-10-26-21(30-19-6-4-13(23)9-16(19)25)27-20(14)29-18-5-3-12(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-1-one?
1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-1-one has a molecular weight of 420.36 g/mol, XLogP of 5.85, 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-1-one is sourced from PubChem (CID 59834381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).