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

C20H14F2N6O2 — CID 178059016

IUPAC5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nc3cc(F)c(F)cc3n2)c(=O)n(-c2cccnc2C)c1=O
InChIInChI=1S/C20H14F2N6O2/c1-4-8-26-12(3)18(28-24-15-9-13(21)14(22)10-16(15)25-28)19(29)27(20(26)30)17-6-5-7-23-11(17)2/h1,5-7,9-10H,8H2,2-3H3
InChIKeyAXAOTNVUWMNDDT-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.66
Rot. Bonds3

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

5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178059016) has the molecular formula C20H14F2N6O2 and a molecular weight of 408.37 g/mol. Its IUPAC name is 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178059016
Molecular FormulaC20H14F2N6O2
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Name5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nc3cc(F)c(F)cc3n2)c(=O)n(-c2cccnc2C)c1=O
InChIInChI=1S/C20H14F2N6O2/c1-4-8-26-12(3)18(28-24-15-9-13(21)14(22)10-16(15)25-28)19(29)27(20(26)30)17-6-5-7-23-11(17)2/h1,5-7,9-10H,8H2,2-3H3
InChIKeyAXAOTNVUWMNDDT-UHFFFAOYSA-N
XLogP1.66
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178059016) is 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2nc3cc(F)c(F)cc3n2)c(=O)n(-c2cccnc2C)c1=O.
What is the InChIKey of 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is AXAOTNVUWMNDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O2/c1-4-8-26-12(3)18(28-24-15-9-13(21)14(22)10-16(15)25-28)19(29)27(20(26)30)17-6-5-7-23-11(17)2/h1,5-7,9-10H,8H2,2-3H3.
What are the key properties of 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?
5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 408.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluorobenzotriazol-2-yl)-6-methyl-3-(2-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178059016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).