N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane

C32H52N6O3 — CID 168909594

About N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane

N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane (PubChem CID 168909594) has the molecular formula C32H52N6O3 and a molecular weight of 568.81 g/mol. Its IUPAC name is N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane.

Molecular Properties

• Compound Name: N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane
• PubChem CID: 168909594
• Molecular Formula: C32H52N6O3
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.41
• IUPAC Name: N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane
• SMILES: CC.CC.CC/C=C\N=C(/C)Nc1cc(OC[C@@H]2CCCN2C)nc(-c2noc([C@H]3CCCCC3=O)c2CCC)n1
• InChI: InChI=1S/C28H40N6O3.2C2H6/c1-5-7-15-29-19(3)30-24-17-25(36-18-20-12-10-16-34(20)4)32-28(31-24)26-22(11-6-2)27(37-33-26)21-13-8-9-14-23(21)35;2*1-2/h7,15,17,20-21H,5-6,8-14,16,18H2,1-4H3,(H,29,30,31,32);2*1-2H3/b15-7-;;/t20-,21-;;/m0../s1
• InChIKey: XEWLMJVNJIETTC-MMVDEWOQSA-N
• XLogP: 7.59
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane?

The IUPAC name of N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane (CID 168909594) is N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane.

What is the SMILES notation for N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane?

The canonical SMILES for N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane is CC.CC.CC/C=C\N=C(/C)Nc1cc(OC[C@@H]2CCCN2C)nc(-c2noc([C@H]3CCCCC3=O)c2CCC)n1.

What is the InChIKey of N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane?

The InChIKey is XEWLMJVNJIETTC-MMVDEWOQSA-N. The full InChI is InChI=1S/C28H40N6O3.2C2H6/c1-5-7-15-29-19(3)30-24-17-25(36-18-20-12-10-16-34(20)4)32-28(31-24)26-22(11-6-2)27(37-33-26)21-13-8-9-14-23(21)35;2*1-2/h7,15,17,20-21H,5-6,8-14,16,18H2,1-4H3,(H,29,30,31,32);2*1-2H3/b15-7-;;/t20-,21-;;/m0../s1.

What are the key properties of N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane?

N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane has a molecular weight of 568.81 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-but-1-enyl]-N-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[5-[(1R)-2-oxocyclohexyl]-4-propyl-1,2-oxazol-3-yl]pyrimidin-4-yl]ethanimidamide;ethane is sourced from PubChem (CID 168909594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).