5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide

C30H38N4O3 — CID 166705791

About 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide

5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 166705791) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 166705791
• Molecular Formula: C30H38N4O3
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.29
• IUPAC Name: 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide
• SMILES: C#CCCCC(C1=CC(C(=O)N[C@H]2CCOc3ccccc32)=CCC1)N1C(=O)CC(CC)(CC)N=C1N
• InChI: InChI=1S/C30H38N4O3/c1-4-7-8-15-25(34-27(35)20-30(5-2,6-3)33-29(34)31)21-12-11-13-22(19-21)28(36)32-24-17-18-37-26-16-10-9-14-23(24)26/h1,9-10,13-14,16,19,24-25H,5-8,11-12,15,17-18,20H2,2-3H3,(H2,31,33)(H,32,36)/t24-,25?/m0/s1
• InChIKey: VGYXEBZUKCHTQA-SKCDSABHSA-N
• XLogP: 4.55
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide (CID 166705791) is 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide is C#CCCCC(C1=CC(C(=O)N[C@H]2CCOc3ccccc32)=CCC1)N1C(=O)CC(CC)(CC)N=C1N.

What is the InChIKey of 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is VGYXEBZUKCHTQA-SKCDSABHSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-4-7-8-15-25(34-27(35)20-30(5-2,6-3)33-29(34)31)21-12-11-13-22(19-21)28(36)32-24-17-18-37-26-16-10-9-14-23(24)26/h1,9-10,13-14,16,19,24-25H,5-8,11-12,15,17-18,20H2,2-3H3,(H2,31,33)(H,32,36)/t24-,25?/m0/s1.

What are the key properties of 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide?

5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)hex-5-ynyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 166705791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).