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

C19H13F2N7O2 — CID 178058828

IUPAC5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cc(C)cnn2)c1=O
InChIInChI=1S/C19H13F2N7O2/c1-4-5-26-11(3)17(28-15-8-13(21)12(20)7-14(15)23-25-28)18(29)27(19(26)30)16-6-10(2)9-22-24-16/h1,6-9H,5H2,2-3H3
InChIKeyDJVFAIQQXROPCL-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.05
Rot. Bonds3

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

5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058828) 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-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058828
Molecular FormulaC19H13F2N7O2
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Name5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cc(C)cnn2)c1=O
InChIInChI=1S/C19H13F2N7O2/c1-4-5-26-11(3)17(28-15-8-13(21)12(20)7-14(15)23-25-28)18(29)27(19(26)30)16-6-10(2)9-22-24-16/h1,6-9H,5H2,2-3H3
InChIKeyDJVFAIQQXROPCL-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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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058828) is 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cc(C)cnn2)c1=O.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is DJVFAIQQXROPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7O2/c1-4-5-26-11(3)17(28-15-8-13(21)12(20)7-14(15)23-25-28)18(29)27(19(26)30)16-6-10(2)9-22-24-16/h1,6-9H,5H2,2-3H3.
What are the key properties of 5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-3-(5-methylpyridazin-3-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-(5-methylpyridazin-3-yl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).