2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

C9H13N3O2 — CID 136693530

IUPAC2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCC(N)c1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C9H13N3O2/c1-5(10)8-11-7-4-14-3-2-6(7)9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKeyMOQRCFJGBLMOPB-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.14
Rot. Bonds1

About 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one

2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (PubChem CID 136693530) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
PubChem CID136693530
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESCC(N)c1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C9H13N3O2/c1-5(10)8-11-7-4-14-3-2-6(7)9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKeyMOQRCFJGBLMOPB-UHFFFAOYSA-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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Related Compounds

2-(Methylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244073
(S)-2-((sec-butylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627225
2-[(Butan-2-ylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136627226
(R)-2-((sec-butylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627237
2-[(2-Methoxy-ethylamino)-methyl]-3,5,7,8tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136627242
2-(1-(Methylamino)ethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627260
2-((isopropylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627261
2-Ethyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 172272495
2-Methyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 172272534
2-(Ethylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244054
2-(Pyrrolidin-2-ylmethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671951
2-Acetyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693521

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (CID 136693530) is 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is CC(N)c1nc2c(c(=O)[nH]1)CCOC2.
What is the InChIKey of 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The InChIKey is MOQRCFJGBLMOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-5(10)8-11-7-4-14-3-2-6(7)9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13).
What are the key properties of 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-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 2-(1-aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136693530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).