4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one

C11H17N3O3 — CID 136713906

IUPAC4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-7-13-9(4-10(15)14-7)12-5-8-6-16-11(2,3)17-8/h4,8H,5-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyOOBVFUKSRGBODP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.64
Rot. Bonds3

About 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136713906) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136713906
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-7-13-9(4-10(15)14-7)12-5-8-6-16-11(2,3)17-8/h4,8H,5-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyOOBVFUKSRGBODP-UHFFFAOYSA-N
XLogP0.64
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one (CID 136713906) is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is OOBVFUKSRGBODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7-13-9(4-10(15)14-7)12-5-8-6-16-11(2,3)17-8/h4,8H,5-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one?
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 239.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136713906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).