(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

C23H25N7O — CID 29160218

About (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one

(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 29160218) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 29160218
• Molecular Formula: C23H25N7O
• Molecular Weight: 415.50 g/mol
• Exact Mass: 415.21
• IUPAC Name: (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
• SMILES: C[C@@H]1CC(=O)c2c(nc(N3CCN(c4ncccn4)CC3)nc2Nc2ccccc2)C1
• InChI: InChI=1S/C23H25N7O/c1-16-14-18-20(19(31)15-16)21(26-17-6-3-2-4-7-17)28-23(27-18)30-12-10-29(11-13-30)22-24-8-5-9-25-22/h2-9,16H,10-15H2,1H3,(H,26,27,28)/t16-/m0/s1
• InChIKey: VZYDMFOPPHJKOE-INIZCTEOSA-N
• XLogP: 3.10
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.50
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?

The IUPAC name of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one (CID 29160218) is (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one.

What is the SMILES notation for (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?

The canonical SMILES for (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is C[C@@H]1CC(=O)c2c(nc(N3CCN(c4ncccn4)CC3)nc2Nc2ccccc2)C1.

What is the InChIKey of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?

The InChIKey is VZYDMFOPPHJKOE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O/c1-16-14-18-20(19(31)15-16)21(26-17-6-3-2-4-7-17)28-23(27-18)30-12-10-29(11-13-30)22-24-8-5-9-25-22/h2-9,16H,10-15H2,1H3,(H,26,27,28)/t16-/m0/s1.

What are the key properties of (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one?

(7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 415.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-anilino-7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 29160218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).