4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one

C9H13N3O2 — CID 83859004

IUPAC4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
SMILESC[C@H](N)c1nc(=O)[nH]c2c1COCC2
InChIInChI=1S/C9H13N3O2/c1-5(10)8-6-4-14-3-2-7(6)11-9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)/t5-/m0/s1
InChIKeyWQKOYBKBOACXNG-YFKPBYRVSA-N
MW195.22 g/mol
LogP-0.14
Rot. Bonds1

About 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one

4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one (PubChem CID 83859004) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
PubChem CID83859004
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
SMILESC[C@H](N)c1nc(=O)[nH]c2c1COCC2
InChIInChI=1S/C9H13N3O2/c1-5(10)8-6-4-14-3-2-7(6)11-9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)/t5-/m0/s1
InChIKeyWQKOYBKBOACXNG-YFKPBYRVSA-N
XLogP-0.14
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one (CID 83859004) is 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one is C[C@H](N)c1nc(=O)[nH]c2c1COCC2.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one?
The InChIKey is WQKOYBKBOACXNG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-5(10)8-6-4-14-3-2-7(6)11-9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)/t5-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one?
4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one has a molecular weight of 195.22 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 83859004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).