5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C15H23FN4O2 — CID 138001607

IUPAC5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCNCC(C)(F)C2)c(=O)[nH]1
InChIInChI=1S/C15H23FN4O2/c1-10-12(14(22)19-11(2)18-10)4-5-13(21)20-7-6-17-8-15(3,16)9-20/h17H,4-9H2,1-3H3,(H,18,19,22)
InChIKeyWQUKVOWMJHJNBI-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.48
Rot. Bonds3

About 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 138001607) has the molecular formula C15H23FN4O2 and a molecular weight of 310.37 g/mol. Its IUPAC name is 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID138001607
Molecular FormulaC15H23FN4O2
Molecular Weight310.37 g/mol
Exact Mass310.18
IUPAC Name5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCNCC(C)(F)C2)c(=O)[nH]1
InChIInChI=1S/C15H23FN4O2/c1-10-12(14(22)19-11(2)18-10)4-5-13(21)20-7-6-17-8-15(3,16)9-20/h17H,4-9H2,1-3H3,(H,18,19,22)
InChIKeyWQUKVOWMJHJNBI-UHFFFAOYSA-N
XLogP0.48
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 138001607) is 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCNCC(C)(F)C2)c(=O)[nH]1.
What is the InChIKey of 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is WQUKVOWMJHJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O2/c1-10-12(14(22)19-11(2)18-10)4-5-13(21)20-7-6-17-8-15(3,16)9-20/h17H,4-9H2,1-3H3,(H,18,19,22).
What are the key properties of 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 310.37 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 138001607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).