4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one

C8H13N3O3 — CID 136713910

IUPAC4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
SMILESCOC(CNc1cc(=O)[nH]cn1)OC
InChIInChI=1S/C8H13N3O3/c1-13-8(14-2)4-9-6-3-7(12)11-5-10-6/h3,5,8H,4H2,1-2H3,(H2,9,10,11,12)
InChIKeyZPTHAPVNJQWRDY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.20
Rot. Bonds5

About 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one

4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one (PubChem CID 136713910) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
PubChem CID136713910
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one
SMILESCOC(CNc1cc(=O)[nH]cn1)OC
InChIInChI=1S/C8H13N3O3/c1-13-8(14-2)4-9-6-3-7(12)11-5-10-6/h3,5,8H,4H2,1-2H3,(H2,9,10,11,12)
InChIKeyZPTHAPVNJQWRDY-UHFFFAOYSA-N
XLogP-0.20
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one (CID 136713910) is 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one is COC(CNc1cc(=O)[nH]cn1)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
The InChIKey is ZPTHAPVNJQWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-13-8(14-2)4-9-6-3-7(12)11-5-10-6/h3,5,8H,4H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one?
4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136713910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).