5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C14H19F2N3O3 — CID 136543008

IUPAC5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCOCC(F)(F)C2)c(=O)[nH]1
InChIInChI=1S/C14H19F2N3O3/c1-9-11(13(21)18-10(2)17-9)3-4-12(20)19-5-6-22-8-14(15,16)7-19/h3-8H2,1-2H3,(H,17,18,21)
InChIKeyPLCSXQKKOHUDGH-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.81
Rot. Bonds3

About 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136543008) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136543008
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCOCC(F)(F)C2)c(=O)[nH]1
InChIInChI=1S/C14H19F2N3O3/c1-9-11(13(21)18-10(2)17-9)3-4-12(20)19-5-6-22-8-14(15,16)7-19/h3-8H2,1-2H3,(H,17,18,21)
InChIKeyPLCSXQKKOHUDGH-UHFFFAOYSA-N
XLogP0.81
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-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 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136543008) is 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCOCC(F)(F)C2)c(=O)[nH]1.
What is the InChIKey of 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is PLCSXQKKOHUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-9-11(13(21)18-10(2)17-9)3-4-12(20)19-5-6-22-8-14(15,16)7-19/h3-8H2,1-2H3,(H,17,18,21).
What are the key properties of 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 315.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136543008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).