3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one

C20H22F2N6O — CID 126898086

About 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126898086) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
• PubChem CID: 126898086
• Molecular Formula: C20H22F2N6O
• Molecular Weight: 400.43 g/mol
• Exact Mass: 400.18
• IUPAC Name: 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
• SMILES: Cc1nccnc1CN1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
• InChI: InChI=1S/C20H22F2N6O/c1-14-18(24-5-4-23-14)11-26-6-8-27(9-7-26)15-2-3-16-17(10-15)25-13-28(20(16)29)12-19(21)22/h2-5,10,13,19H,6-9,11-12H2,1H3
• InChIKey: RFUOXOYIQLUAQV-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.43
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one (CID 126898086) is 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one.

What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one is Cc1nccnc1CN1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1.

What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

The InChIKey is RFUOXOYIQLUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-14-18(24-5-4-23-14)11-26-6-8-27(9-7-26)15-2-3-16-17(10-15)25-13-28(20(16)29)12-19(21)22/h2-5,10,13,19H,6-9,11-12H2,1H3.

What are the key properties of 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 400.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).