2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

C29H29FN6O6 — CID 23139613

About 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 23139613) has the molecular formula C29H29FN6O6 and a molecular weight of 576.59 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 23139613
• Molecular Formula: C29H29FN6O6
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.21
• IUPAC Name: 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C24H25FN4O2.C5H4N2O4/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22;8-3-1-2(4(9)10)6-5(11)7-3/h3-6,10,14,17H,7-9,11-13H2,1-2H3;1H,(H,9,10)(H2,6,7,8,11)
• InChIKey: YYTGRBVPTOTZPK-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 166.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (CID 23139613) is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.

What is the InChIKey of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is YYTGRBVPTOTZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2.C5H4N2O4/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22;8-3-1-2(4(9)10)6-5(11)7-3/h3-6,10,14,17H,7-9,11-13H2,1-2H3;1H,(H,9,10)(H2,6,7,8,11).

What are the key properties of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 576.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 23139613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).