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

C13H21N3O3 — CID 136713907

IUPAC4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-8(2)12-15-10(5-11(17)16-12)14-6-9-7-18-13(3,4)19-9/h5,8-9H,6-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyMOFKHKCMHMXEIN-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.46
Rot. Bonds4

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

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136713907) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136713907
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O3/c1-8(2)12-15-10(5-11(17)16-12)14-6-9-7-18-13(3,4)19-9/h5,8-9H,6-7H2,1-4H3,(H2,14,15,16,17)
InChIKeyMOFKHKCMHMXEIN-UHFFFAOYSA-N
XLogP1.46
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.46
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-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136713907) is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCC2COC(C)(C)O2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MOFKHKCMHMXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(2)12-15-10(5-11(17)16-12)14-6-9-7-18-13(3,4)19-9/h5,8-9H,6-7H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 267.33 g/mol, XLogP of 1.46, 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136713907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).