3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide

C26H29FN4O3 — CID 166705576

About 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide

3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide (PubChem CID 166705576) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide
• PubChem CID: 166705576
• Molecular Formula: C26H29FN4O3
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.22
• IUPAC Name: 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide
• SMILES: C=C[C@@]1(C(C)C)CC(=O)N(Cc2cc(F)cc(C(=O)NC3CCOc4ccccc43)c2)C(N)=N1
• InChI: InChI=1S/C26H29FN4O3/c1-4-26(16(2)3)14-23(32)31(25(28)30-26)15-17-11-18(13-19(27)12-17)24(33)29-21-9-10-34-22-8-6-5-7-20(21)22/h4-8,11-13,16,21H,1,9-10,14-15H2,2-3H3,(H2,28,30)(H,29,33)/t21?,26-/m0/s1
• InChIKey: XKRLNZCEODVJCK-UQTORGHUSA-N
• XLogP: 3.71
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide?

The IUPAC name of 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide (CID 166705576) is 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide.

What is the SMILES notation for 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide?

The canonical SMILES for 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide is C=C[C@@]1(C(C)C)CC(=O)N(Cc2cc(F)cc(C(=O)NC3CCOc4ccccc43)c2)C(N)=N1.

What is the InChIKey of 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide?

The InChIKey is XKRLNZCEODVJCK-UQTORGHUSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-4-26(16(2)3)14-23(32)31(25(28)30-26)15-17-11-18(13-19(27)12-17)24(33)29-21-9-10-34-22-8-6-5-7-20(21)22/h4-8,11-13,16,21H,1,9-10,14-15H2,2-3H3,(H2,28,30)(H,29,33)/t21?,26-/m0/s1.

What are the key properties of 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide?

3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide has a molecular weight of 464.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-2-amino-4-ethenyl-6-oxo-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-N-(3,4-dihydro-2H-chromen-4-yl)-5-fluorobenzamide is sourced from PubChem (CID 166705576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).