8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid

C19H21N7O4 — CID 155870428

IUPAC8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid
SMILESCCc1ccc(C(=O)N2CCn3c(nc(Cn4cncn4)cc3=O)C2)cn1.O=CO
InChIInChI=1S/C18H19N7O2.CH2O2/c1-2-14-4-3-13(8-20-14)18(27)23-5-6-25-16(10-23)22-15(7-17(25)26)9-24-12-19-11-21-24;2-1-3/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3;1H,(H,2,3)
InChIKeyBDGFQOZKSYROAM-UHFFFAOYSA-N
MW411.42 g/mol
LogP0.20
Rot. Bonds4

About 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid

8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid (PubChem CID 155870428) has the molecular formula C19H21N7O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid.

Molecular Properties

Compound Name8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid
PubChem CID155870428
Molecular FormulaC19H21N7O4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid
SMILESCCc1ccc(C(=O)N2CCn3c(nc(Cn4cncn4)cc3=O)C2)cn1.O=CO
InChIInChI=1S/C18H19N7O2.CH2O2/c1-2-14-4-3-13(8-20-14)18(27)23-5-6-25-16(10-23)22-15(7-17(25)26)9-24-12-19-11-21-24;2-1-3/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3;1H,(H,2,3)
InChIKeyBDGFQOZKSYROAM-UHFFFAOYSA-N
XLogP0.20
TPSA136.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methylcyclohexanecarbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131691757
8-[2-(1-hydroxycyclobutyl)acetyl]-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 155870088
8-(3-methylsulfonylpropanoyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one
CID 131697080
1H-indol-5-yl-[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97471207
9-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382266
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118745312
9-(thiophen-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467726
(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 155871716
(6-ethyl-3-pyridinyl)-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696809
2-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 97390304
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
cyclopent-3-en-1-yl-[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 97471216

Frequently Asked Questions

What is the IUPAC name of 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid?
The IUPAC name of 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid (CID 155870428) is 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid.
What is the SMILES notation for 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid?
The canonical SMILES for 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid is CCc1ccc(C(=O)N2CCn3c(nc(Cn4cncn4)cc3=O)C2)cn1.O=CO.
What is the InChIKey of 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid?
The InChIKey is BDGFQOZKSYROAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.CH2O2/c1-2-14-4-3-13(8-20-14)18(27)23-5-6-25-16(10-23)22-15(7-17(25)26)9-24-12-19-11-21-24;2-1-3/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3;1H,(H,2,3).
What are the key properties of 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid?
8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid has a molecular weight of 411.42 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-ethylpyridine-3-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidin-4-one;formic acid is sourced from PubChem (CID 155870428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).