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

C9H13N3O2 — CID 136693528

IUPAC2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(N)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H13N3O2/c1-5(10)8-11-7-2-3-14-4-6(7)9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKeyBQYSQSFVPLNGGN-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.14
Rot. Bonds1

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

2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136693528) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136693528
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(N)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H13N3O2/c1-5(10)8-11-7-2-3-14-4-6(7)9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13)
InChIKeyBQYSQSFVPLNGGN-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-((2,2-difluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627267
2-((2,2,2-trifluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627274
2-[(2,2-Difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
CID 136935456
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
2-(2,2,2-Trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696335
2-(3,3,3-Trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982249
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982269
2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-(Aminomethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741894
2-((isobutylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244071
2-((propylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136244072

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136693528) is 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(N)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BQYSQSFVPLNGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-5(10)8-11-7-2-3-14-4-6(7)9(13)12-8/h5H,2-4,10H2,1H3,(H,11,12,13).
What are the key properties of 2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(1-aminoethyl)-3,5,7,8-tetrahydropyrano[4,3-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)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136693528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).