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

C8H11N3O2 — CID 136743932

IUPAC2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESNCc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C8H11N3O2/c9-3-7-10-6-4-13-2-1-5(6)8(12)11-7/h1-4,9H2,(H,10,11,12)
InChIKeyCFCFIZKSWGOICI-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.70
Rot. Bonds1

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

2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (PubChem CID 136743932) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
PubChem CID136743932
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
SMILESNCc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C8H11N3O2/c9-3-7-10-6-4-13-2-1-5(6)8(12)11-7/h1-4,9H2,(H,10,11,12)
InChIKeyCFCFIZKSWGOICI-UHFFFAOYSA-N
XLogP-0.70
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Aminomethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741894
2-(Methylaminomethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136244073
2-[(2-Methoxy-ethylamino)-methyl]-3,5,7,8tetrahydro-pyrano[4,3-d]pyrimidin-4-one
CID 136627242
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-3-ylmethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671950
2-(Pyrrolidin-2-ylmethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671951
2-Piperidin-4-yl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136671952
2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136693527
2-(Methylaminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693529
2-(1-Aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693530

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one (CID 136743932) is 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is NCc1nc2c(c(=O)[nH]1)CCOC2.
What is the InChIKey of 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
The InChIKey is CFCFIZKSWGOICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-3-7-10-6-4-13-2-1-5(6)8(12)11-7/h1-4,9H2,(H,10,11,12).
What are the key properties of 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one?
2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one has a molecular weight of 181.19 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136743932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).