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

C12H19N3O3 — CID 136713909

IUPAC4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-4-9-14-10(5-11(16)15-9)13-6-8-7-17-12(2,3)18-8/h5,8H,4,6-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyPMLDIAWYXPMOSJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.90
Rot. Bonds4

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

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136713909) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136713909
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-4-9-14-10(5-11(16)15-9)13-6-8-7-17-12(2,3)18-8/h5,8H,4,6-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyPMLDIAWYXPMOSJ-UHFFFAOYSA-N
XLogP0.90
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.90
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-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one (CID 136713909) is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is PMLDIAWYXPMOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-9-14-10(5-11(16)15-9)13-6-8-7-17-12(2,3)18-8/h5,8H,4,6-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one?
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.90, 4 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-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136713909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).