6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one

C24H25ClFN3O3 — CID 177151441

About 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one

6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one (PubChem CID 177151441) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
• PubChem CID: 177151441
• Molecular Formula: C24H25ClFN3O3
• Molecular Weight: 457.93 g/mol
• Exact Mass: 457.16
• IUPAC Name: 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
• SMILES: Cc1nc2cc([C@H]3CCO[C@@H]([C@H]4CCOC4)C3)nc(-c3ccc(Cl)cc3F)n2c(=O)c1C
• InChI: InChI=1S/C24H25ClFN3O3/c1-13-14(2)27-22-11-20(15-6-8-32-21(9-15)16-5-7-31-12-16)28-23(29(22)24(13)30)18-4-3-17(25)10-19(18)26/h3-4,10-11,15-16,21H,5-9,12H2,1-2H3/t15-,16-,21+/m0/s1
• InChIKey: HJJJCSHFVOMOBU-CKJXQJPGSA-N
• XLogP: 4.46
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.93
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?

The IUPAC name of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one (CID 177151441) is 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one.

What is the SMILES notation for 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?

The canonical SMILES for 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one is Cc1nc2cc([C@H]3CCO[C@@H]([C@H]4CCOC4)C3)nc(-c3ccc(Cl)cc3F)n2c(=O)c1C.

What is the InChIKey of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?

The InChIKey is HJJJCSHFVOMOBU-CKJXQJPGSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-13-14(2)27-22-11-20(15-6-8-32-21(9-15)16-5-7-31-12-16)28-23(29(22)24(13)30)18-4-3-17(25)10-19(18)26/h3-4,10-11,15-16,21H,5-9,12H2,1-2H3/t15-,16-,21+/m0/s1.

What are the key properties of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?

6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one has a molecular weight of 457.93 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one is sourced from PubChem (CID 177151441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).