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

C23H19F2N7O2 — CID 178059126

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

6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178059126) has the molecular formula C23H19F2N7O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
• PubChem CID: 178059126
• Molecular Formula: C23H19F2N7O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.16
• IUPAC Name: 6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione
• SMILES: C#CCn1c(CN2CCC2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O
• InChI: InChI=1S/C23H19F2N7O2/c1-3-5-30-20(13-29-6-4-7-29)21(32-19-10-17(25)16(24)9-18(19)27-28-32)22(33)31(23(30)34)15-8-14(2)11-26-12-15/h1,8-12H,4-7,13H2,2H3
• InChIKey: WMPXWCOREPOIFE-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 90.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione (CID 178059126) is 6-(azetidin-1-ylmethyl)-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-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione?

The canonical SMILES for 6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(CN2CCC2)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C)c2)c1=O.

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

The InChIKey is WMPXWCOREPOIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O2/c1-3-5-30-20(13-29-6-4-7-29)21(32-19-10-17(25)16(24)9-18(19)27-28-32)22(33)31(23(30)34)15-8-14(2)11-26-12-15/h1,8-12H,4-7,13H2,2H3.

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

6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 463.45 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-ylmethyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-(5-methyl-3-pyridinyl)-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178059126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).