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

C25H15ClF2N6O2 — CID 178058902

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

6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058902) has the molecular formula C25H15ClF2N6O2 and a molecular weight of 504.88 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
• PubChem CID: 178058902
• Molecular Formula: C25H15ClF2N6O2
• Molecular Weight: 504.88 g/mol
• Exact Mass: 504.09
• IUPAC Name: 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
• SMILES: C#CCn1c(-c2cccc(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O
• InChI: InChI=1S/C25H15ClF2N6O2/c1-3-7-32-22(15-5-4-6-16(26)9-15)23(34-21-11-19(28)18(27)10-20(21)30-31-34)24(35)33(25(32)36)17-8-14(2)12-29-13-17/h1,4-6,8-13H,7H2,2H3
• InChIKey: IHDQONYYRIBTOX-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 87.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.88
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?

The IUPAC name of 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058902) is 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

What is the SMILES notation for 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?

The canonical SMILES for 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(-c2cccc(Cl)c2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O.

What is the InChIKey of 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?

The InChIKey is IHDQONYYRIBTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2N6O2/c1-3-7-32-22(15-5-4-6-16(26)9-15)23(34-21-11-19(28)18(27)10-20(21)30-31-34)24(35)33(25(32)36)17-8-14(2)12-29-13-17/h1,4-6,8-13H,7H2,2H3.

What are the key properties of 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?

6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 504.88 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).