formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H21N5O4 — CID 154907170

IUPACformic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN(C)CC3CCCO3)cc(=O)n2[nH]1.O=CO
InChIInChI=1S/C13H19N5O2.CH2O2/c1-9-14-13-15-10(6-12(19)18(13)16-9)7-17(2)8-11-4-3-5-20-11;2-1-3/h6,11H,3-5,7-8H2,1-2H3,(H,14,15,16);1H,(H,2,3)
InChIKeyUGCLNZPXEZXVEI-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.04
Rot. Bonds4

About formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 154907170) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Nameformic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID154907170
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Nameformic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN(C)CC3CCCO3)cc(=O)n2[nH]1.O=CO
InChIInChI=1S/C13H19N5O2.CH2O2/c1-9-14-13-15-10(6-12(19)18(13)16-9)7-17(2)8-11-4-3-5-20-11;2-1-3/h6,11H,3-5,7-8H2,1-2H3,(H,14,15,16);1H,(H,2,3)
InChIKeyUGCLNZPXEZXVEI-UHFFFAOYSA-N
XLogP0.04
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

7-methyl-2-[[methyl-[[(2R)-oxan-2-yl]methyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95580774
9-methyl-2-[[methyl(oxan-2-ylmethyl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56818277
N-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-(oxan-2-yl)methanamine
CID 155799698
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
5-[[(4-methyl-1,3-thiazol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 166265207
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 95888860
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
4-methyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 82978354
4-[[ethyl(oxan-2-ylmethyl)amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 137313956
N-[(6-chloroquinolin-2-yl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 77080814
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
N-[[2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]furan-3-yl]methyl]ethanamine
CID 62435009

Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 154907170) is formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CN(C)CC3CCCO3)cc(=O)n2[nH]1.O=CO.
What is the InChIKey of formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UGCLNZPXEZXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2.CH2O2/c1-9-14-13-15-10(6-12(19)18(13)16-9)7-17(2)8-11-4-3-5-20-11;2-1-3/h6,11H,3-5,7-8H2,1-2H3,(H,14,15,16);1H,(H,2,3).
What are the key properties of formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 323.35 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 154907170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).