6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H20N6O2 — CID 70751483

IUPAC6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cnc3nc[nH]n3c2=O)C1
InChIInChI=1S/C14H20N6O2/c1-18(2)10-5-3-4-6-19(8-10)12(21)11-7-15-14-16-9-17-20(14)13(11)22/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyCQDHIDWDKQPBAY-JTQLQIEISA-N
MW304.35 g/mol
LogP-0.03
Rot. Bonds2

About 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 70751483) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID70751483
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(C)[C@H]1CCCCN(C(=O)c2cnc3nc[nH]n3c2=O)C1
InChIInChI=1S/C14H20N6O2/c1-18(2)10-5-3-4-6-19(8-10)12(21)11-7-15-14-16-9-17-20(14)13(11)22/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)/t10-/m0/s1
InChIKeyCQDHIDWDKQPBAY-JTQLQIEISA-N
XLogP-0.03
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

6-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 133128888
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 56883997
6-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 70709312
6-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70779515
6-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 70783641
6-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 72838284
6-[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 133123237
6-[(3S,4R)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 133133105
7-oxo-N-(2-piperidin-1-ylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 154873954

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 70751483) is 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(C)[C@H]1CCCCN(C(=O)c2cnc3nc[nH]n3c2=O)C1.
What is the InChIKey of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CQDHIDWDKQPBAY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N6O2/c1-18(2)10-5-3-4-6-19(8-10)12(21)11-7-15-14-16-9-17-20(14)13(11)22/h7,9-10H,3-6,8H2,1-2H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 304.35 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(dimethylamino)azepane-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 70751483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).