(3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide

C31H37N5O6 — CID 167188349

About (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide

(3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 167188349) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide
• PubChem CID: 167188349
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide
• SMILES: CCC1(CC)CC(=O)N([C@H]2c3cc(C(=O)N[C@@H]4c5cc(C#N)ccc5OCC4(C)C)ccc3OC[C@H]2OOC)C(N)=N1
• InChI: InChI=1S/C31H37N5O6/c1-6-31(7-2)14-25(37)36(29(33)35-31)26-20-13-19(9-11-22(20)40-16-24(26)42-39-5)28(38)34-27-21-12-18(15-32)8-10-23(21)41-17-30(27,3)4/h8-13,24,26-27H,6-7,14,16-17H2,1-5H3,(H2,33,35)(H,34,38)/t24-,26+,27-/m1/s1
• InChIKey: AOFSQJXKUDRCGH-FXVJXKIMSA-N
• XLogP: 3.93
• TPSA: 148.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide?

The IUPAC name of (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide (CID 167188349) is (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide.

What is the SMILES notation for (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide?

The canonical SMILES for (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide is CCC1(CC)CC(=O)N([C@H]2c3cc(C(=O)N[C@@H]4c5cc(C#N)ccc5OCC4(C)C)ccc3OC[C@H]2OOC)C(N)=N1.

What is the InChIKey of (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide?

The InChIKey is AOFSQJXKUDRCGH-FXVJXKIMSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-6-31(7-2)14-25(37)36(29(33)35-31)26-20-13-19(9-11-22(20)40-16-24(26)42-39-5)28(38)34-27-21-12-18(15-32)8-10-23(21)41-17-30(27,3)4/h8-13,24,26-27H,6-7,14,16-17H2,1-5H3,(H2,33,35)(H,34,38)/t24-,26+,27-/m1/s1.

What are the key properties of (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide?

(3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-N-[(4S)-6-cyano-3,3-dimethyl-2,4-dihydrochromen-4-yl]-3-methylperoxy-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 167188349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).