2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H19N3O3 — CID 136627234

IUPAC2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC2CCCO2)nc2c1COCC2
InChIInChI=1S/C13H19N3O3/c17-13-10-8-18-5-3-11(10)15-12(16-13)7-14-6-9-2-1-4-19-9/h9,14H,1-8H2,(H,15,16,17)
InChIKeyHTGRZOILQYRQTF-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.11
Rot. Bonds4

About 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627234) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627234
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CNCC2CCCO2)nc2c1COCC2
InChIInChI=1S/C13H19N3O3/c17-13-10-8-18-5-3-11(10)15-12(16-13)7-14-6-9-2-1-4-19-9/h9,14H,1-8H2,(H,15,16,17)
InChIKeyHTGRZOILQYRQTF-UHFFFAOYSA-N
XLogP0.11
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627234) is 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CNCC2CCCO2)nc2c1COCC2.
What is the InChIKey of 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is HTGRZOILQYRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c17-13-10-8-18-5-3-11(10)15-12(16-13)7-14-6-9-2-1-4-19-9/h9,14H,1-8H2,(H,15,16,17).
What are the key properties of 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 265.31 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(oxolan-2-ylmethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).