N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C25H31N3O2 — CID 135872878

About N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135872878) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
• PubChem CID: 135872878
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
• SMILES: CC[C@H](C)c1ccc([C@H](NC(=O)CCc2nc3ccccc3c(=O)[nH]2)C(C)C)cc1
• InChI: InChI=1S/C25H31N3O2/c1-5-17(4)18-10-12-19(13-11-18)24(16(2)3)28-23(29)15-14-22-26-21-9-7-6-8-20(21)25(30)27-22/h6-13,16-17,24H,5,14-15H2,1-4H3,(H,28,29)(H,26,27,30)/t17-,24+/m0/s1
• InChIKey: CKHUIVLMMMWKLF-BXKMTCNYSA-N
• XLogP: 4.88
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?

The IUPAC name of N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135872878) is N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

What is the SMILES notation for N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?

The canonical SMILES for N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is CC[C@H](C)c1ccc([C@H](NC(=O)CCc2nc3ccccc3c(=O)[nH]2)C(C)C)cc1.

What is the InChIKey of N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?

The InChIKey is CKHUIVLMMMWKLF-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-5-17(4)18-10-12-19(13-11-18)24(16(2)3)28-23(29)15-14-22-26-21-9-7-6-8-20(21)25(30)27-22/h6-13,16-17,24H,5,14-15H2,1-4H3,(H,28,29)(H,26,27,30)/t17-,24+/m0/s1.

What are the key properties of N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?

N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 405.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135872878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).