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

C13H19N3O3 — CID 136627233

IUPAC2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCN(Cc1nc2c(c(=O)[nH]1)COCC2)[C@@H]1CCCO1
InChIInChI=1S/C13H19N3O3/c1-16(12-3-2-5-19-12)7-11-14-10-4-6-18-8-9(10)13(17)15-11/h12H,2-8H2,1H3,(H,14,15,17)/t12-/m0/s1
InChIKeyVWEHSAWNMVDLBY-LBPRGKRZSA-N
MW265.31 g/mol
LogP0.41
Rot. Bonds3

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

2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627233) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627233
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCN(Cc1nc2c(c(=O)[nH]1)COCC2)[C@@H]1CCCO1
InChIInChI=1S/C13H19N3O3/c1-16(12-3-2-5-19-12)7-11-14-10-4-6-18-8-9(10)13(17)15-11/h12H,2-8H2,1H3,(H,14,15,17)/t12-/m0/s1
InChIKeyVWEHSAWNMVDLBY-LBPRGKRZSA-N
XLogP0.41
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627233) is 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CN(Cc1nc2c(c(=O)[nH]1)COCC2)[C@@H]1CCCO1.
What is the InChIKey of 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is VWEHSAWNMVDLBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-16(12-3-2-5-19-12)7-11-14-10-4-6-18-8-9(10)13(17)15-11/h12H,2-8H2,1H3,(H,14,15,17)/t12-/m0/s1.
What are the key properties of 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 265.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(2S)-oxolan-2-yl]amino]methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).