formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione

C21H24N6O5 — CID 171322492

IUPACformic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1c2nc(-c3ccccc3)nn2CCN1C(=O)Cn1ccc(=O)[nH]c1=O.O=CO
InChIInChI=1S/C20H22N6O3.CH2O2/c1-13(2)17-19-22-18(14-6-4-3-5-7-14)23-26(19)11-10-25(17)16(28)12-24-9-8-15(27)21-20(24)29;2-1-3/h3-9,13,17H,10-12H2,1-2H3,(H,21,27,29);1H,(H,2,3)/t17-;/m0./s1
InChIKeyCJFHLWJCHNPXDM-LMOVPXPDSA-N
MW440.46 g/mol
LogP0.74
Rot. Bonds4

About formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione

formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 171322492) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Nameformic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione
PubChem CID171322492
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Nameformic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1c2nc(-c3ccccc3)nn2CCN1C(=O)Cn1ccc(=O)[nH]c1=O.O=CO
InChIInChI=1S/C20H22N6O3.CH2O2/c1-13(2)17-19-22-18(14-6-4-3-5-7-14)23-26(19)11-10-25(17)16(28)12-24-9-8-15(27)21-20(24)29;2-1-3/h3-9,13,17H,10-12H2,1-2H3,(H,21,27,29);1H,(H,2,3)/t17-;/m0./s1
InChIKeyCJFHLWJCHNPXDM-LMOVPXPDSA-N
XLogP0.74
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-cyclopropyl-1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone;formic acid
CID 166598940
3-hydroxy-1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
CID 164695835
formic acid;[1-(methoxymethyl)cyclopropyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 166599922
5-[3-oxo-3-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propyl]-1,2-oxazol-3-one
CID 164692714
1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-pyrazol-1-ylpropan-1-one
CID 165420861
6-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1H-pyrazin-2-one
CID 164694721
1-[3-oxo-3-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propyl]piperidin-2-one
CID 164699556
1,1-dimethyl-3-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]urea
CID 164691265
1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-pyridin-3-ylpropan-1-one
CID 164691671
1-methyl-3-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]pyridin-2-one
CID 164688513
(2,5-dimethyl-1H-imidazol-4-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164697805
(2,4-dimethyl-1,3-oxazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164695559

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione (CID 171322492) is formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione is CC(C)[C@H]1c2nc(-c3ccccc3)nn2CCN1C(=O)Cn1ccc(=O)[nH]c1=O.O=CO.
What is the InChIKey of formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is CJFHLWJCHNPXDM-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H22N6O3.CH2O2/c1-13(2)17-19-22-18(14-6-4-3-5-7-14)23-26(19)11-10-25(17)16(28)12-24-9-8-15(27)21-20(24)29;2-1-3/h3-9,13,17H,10-12H2,1-2H3,(H,21,27,29);1H,(H,2,3)/t17-;/m0./s1.
What are the key properties of formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione?
formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 440.46 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 171322492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).