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

C10H14BrN3O3 — CID 136998901

IUPAC5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)OCC(CNc2nc[nH]c(=O)c2Br)O1
InChIInChI=1S/C10H14BrN3O3/c1-10(2)16-4-6(17-10)3-12-8-7(11)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15)
InChIKeyXCTHUIUGJJRVFF-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.10
Rot. Bonds3

About 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136998901) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136998901
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)OCC(CNc2nc[nH]c(=O)c2Br)O1
InChIInChI=1S/C10H14BrN3O3/c1-10(2)16-4-6(17-10)3-12-8-7(11)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15)
InChIKeyXCTHUIUGJJRVFF-UHFFFAOYSA-N
XLogP1.10
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one (CID 136998901) is 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one is CC1(C)OCC(CNc2nc[nH]c(=O)c2Br)O1.
What is the InChIKey of 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is XCTHUIUGJJRVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-10(2)16-4-6(17-10)3-12-8-7(11)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 304.14 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136998901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).