5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione

C19H13F2N7O2 — CID 178058837

IUPAC5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)n2)c1=O
InChIInChI=1S/C19H13F2N7O2/c1-4-5-26-11(3)17(28-15-7-13(21)12(20)6-14(15)24-25-28)18(29)27(19(26)30)16-9-22-8-10(2)23-16/h1,6-9H,5H2,2-3H3
InChIKeyQVQTWBTTWBYLTJ-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.05
Rot. Bonds3

About 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione

5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058837) has the molecular formula C19H13F2N7O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058837
Molecular FormulaC19H13F2N7O2
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)n2)c1=O
InChIInChI=1S/C19H13F2N7O2/c1-4-5-26-11(3)17(28-15-7-13(21)12(20)6-14(15)24-25-28)18(29)27(19(26)30)16-9-22-8-10(2)23-16/h1,6-9H,5H2,2-3H3
InChIKeyQVQTWBTTWBYLTJ-UHFFFAOYSA-N
XLogP1.05
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(4-Fluorophenyl)piperazin-1-yl)-2-(4-((2-methyl-1h-benzimidazol-1-yl)methyl)-1h-1,2,3-triazol-1-yl)ethanone
CID 166175317
N-methyl-N-phenyl-2-(2-(2-pyridyl)benzimidazolyl)acetamide
CID 16644407
N-(3-fluorophenyl)-2-imidazo[4,5-b]pyridin-3-yl-N-phenylacetamide
CID 67320893
8-[1-(4-Fluorophenyl)triazol-4-yl]-1,3,7-trimethylpurine-2,6-dione
CID 67959514
2-[2-(5-Fluoro-3-pyridinyl)pyrazolo[4,3-b]pyridin-5-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 159226972
N,N-dicyclohexyl-2-(6-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 175290125
N,N-dicyclohexyl-2-(5,6-difluoro-2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 175290164
3-(5-Chloro-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058766
3-(6-chloropyrazin-2-yl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
CID 178058770
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1H-pyrimidine-2,4-dione
CID 178058801
5-(5,6-Difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058828
5-(5,6-Difluorobenzotriazol-1-yl)-6-methyl-3-(6-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
CID 178058854

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058837) is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)n2)c1=O.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is QVQTWBTTWBYLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7O2/c1-4-5-26-11(3)17(28-15-7-13(21)12(20)6-14(15)24-25-28)18(29)27(19(26)30)16-9-22-8-10(2)23-16/h1,6-9H,5H2,2-3H3.
What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 409.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(6-methylpyrazin-2-yl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).