3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione

C24H25FN4O3 — CID 141234008

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione (PubChem CID 141234008) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione
• PubChem CID: 141234008
• Molecular Formula: C24H25FN4O3
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.19
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione
• SMILES: CC1=Nc2c(C)ccc(=O)n2C(=O)C1CCN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C24H25FN4O3/c1-14-3-6-21(30)29-23(14)26-15(2)18(24(29)31)9-12-28-10-7-16(8-11-28)22-19-5-4-17(25)13-20(19)32-27-22/h3-6,13,16,18H,7-12H2,1-2H3
• InChIKey: KPGRYKUYPBOKOH-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 80.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione?

The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione (CID 141234008) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione.

What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione?

The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione is CC1=Nc2c(C)ccc(=O)n2C(=O)C1CCN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione?

The InChIKey is KPGRYKUYPBOKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-14-3-6-21(30)29-23(14)26-15(2)18(24(29)31)9-12-28-10-7-16(8-11-28)22-19-5-4-17(25)13-20(19)32-27-22/h3-6,13,16,18H,7-12H2,1-2H3.

What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione?

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione has a molecular weight of 436.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethyl-3H-pyrido[1,2-a]pyrimidine-4,6-dione is sourced from PubChem (CID 141234008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).