4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one

C12H11N3O3 — CID 136974593

IUPAC4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cccc3c2OCO3)nc[nH]1
InChIInChI=1S/C12H11N3O3/c16-11-4-10(14-6-15-11)13-5-8-2-1-3-9-12(8)18-7-17-9/h1-4,6H,5,7H2,(H2,13,14,15,16)
InChIKeyIOUYXXWZHLAZHI-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.11
Rot. Bonds3

About 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one

4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136974593) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136974593
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCc2cccc3c2OCO3)nc[nH]1
InChIInChI=1S/C12H11N3O3/c16-11-4-10(14-6-15-11)13-5-8-2-1-3-9-12(8)18-7-17-9/h1-4,6H,5,7H2,(H2,13,14,15,16)
InChIKeyIOUYXXWZHLAZHI-UHFFFAOYSA-N
XLogP1.11
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-6-propylpyrimidin-4-amine
CID 61242269
N-(1,3-benzodioxol-4-ylmethyl)-5-phenylpyridin-2-amine
CID 112844052
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
CID 43583965
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
4-(1,3-benzodioxol-4-ylmethylamino)pyridine-2-carboxamide
CID 61212473
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 115372431
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one (CID 136974593) is 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCc2cccc3c2OCO3)nc[nH]1.
What is the InChIKey of 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is IOUYXXWZHLAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-11-4-10(14-6-15-11)13-5-8-2-1-3-9-12(8)18-7-17-9/h1-4,6H,5,7H2,(H2,13,14,15,16).
What are the key properties of 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one?
4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 245.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136974593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).